Functionalized polyaniline based on protonic acid doping as a direct electron mediator to amplify sensor signals
Publication date: Available online 21 February 2020Source: Journal of Molecular StructureAuthor(s): Chulei Zhao, Ke Gao, Chaoyun Ma, Mei Wu, Kaihang Cao, Yuxiao Yang, Chenglin Hong, Xiuwen QiaoAbstractA “label-free” electrochemical immunosensor was developed to detect α-fetoprotein (AFP) sensitively. HCS@PANI (High carbonized nanospheres@Polyaniline) is used as an electrochemical sensing platform to improve conductivity and improve the amount of AFP antibody (anti-AFP) immobilized on the electrode surface. PANI, which is involved by protonic acid, exhibits excellent electrochemical activity and can be use...
Source: Journal of Molecular Structure - February 22, 2020 Category: Molecular Biology Source Type: research

DFT meets the segmented polarization consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
Publication date: 15 May 2020Source: Journal of Molecular Structure, Volume 1208Author(s): Rahma Boussessi, Giorgia Ceselin, Nicola Tasinato, Vincenzo BaroneAbstractQuantum-chemical calculations assist the analysis of laboratory spectra, and often provide the only means to determine spectroscopic data that cannot be accessed experimentally. For the purpose, reliable predictions of structural and spectroscopic parameters are required. Although coupled cluster theory in conjunction with to large basis sets and composite schemes can reach impressive accuracies for structural, thermochemical and spectroscopic properties, it is...
Source: Journal of Molecular Structure - February 22, 2020 Category: Molecular Biology Source Type: research

Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach
Publication date: Available online 20 February 2020Source: Journal of Molecular StructureAuthor(s): Wojciech Szczypka, Andrzej KoleżyńskiAbstractIn this work, a large data set of SiCO amorphous clusters was created from predefined primary building units (PBUs), connected statistically using custom made Python interface to GULP program and employing ReaxFF force field. A series of amorphous SiCO clusters with various content of carbon incorporated into silica matrix, characterized by well-defined geometry were obtained, confirming that the proposed in this work bottom-up approach for amorphous materials modelling can be a...
Source: Journal of Molecular Structure - February 20, 2020 Category: Molecular Biology Source Type: research

Molecular structures of Ugi’s amine ferrocene-conjugates with R,R-tartaric acid and DFT calculations versus experimental resolution of their diastereomers
Publication date: 15 May 2020Source: Journal of Molecular Structure, Volume 1208Author(s): Yurii A. Borisov, Lubov V. Snegur, Elena Y. Rogatkina, Yuliya V. Kuzmenko, Sergey S. Kiselev, Alexander A. Korlyukov, Alexander A. SimenelAbstractClassical synthetic approach to highly enantiomeric-enriched ferrocenes relies on the formation of their conjugates with (R,R)-tartaric acid. Herein, the quantum chemical calculations based on X-ray data as an initial approximation, were carried out for both (R)- and (S)-diastereomers of N,N-(dimethyl-1-ferrocenyl)ethylamine (Ugi’s amine) with (R,R)-tartaric acid. A high correlation b...
Source: Journal of Molecular Structure - February 20, 2020 Category: Molecular Biology Source Type: research

Structural, Hirshfeld, Spectroscopic, Quantum Chemical and Molecular docking Studies on 6b', 7', 8', 9'-Tetrahydro-2H,6'H-spiro[acenaphthylene-1,11'-chromeno[3,4-a]pyrrolizine]-2,6'(6a'H,11a'H)-dione
Publication date: Available online 19 February 2020Source: Journal of Molecular StructureAuthor(s): S. Pangajavalli, R. Ranjithkumar, S. RamaswamyAbstractIn the present study, a novel 6b', 7', 8', 9'-Tetrahydro-2H,6'H-Spiro [acenaphthylene-1,11'-chromeno [3,4-a] pyrrolizine]-2,6'(6a'H,11a'H)- dione (ACPD) single crystal was grown by the slow evaporation method. The single crystal X-ray diffraction analysis and density functional theory (DFT) calculations were carried out for the ACPD molecule. The ACPD crystallizes in the orthorhombic space group Pbca with a = 18.3519 (14) Å, b = 11.3883 (9) Å, c = 18.3545 (14)...
Source: Journal of Molecular Structure - February 20, 2020 Category: Molecular Biology Source Type: research

Improved performance with molecular design of Ruthenium(II) complexes bearing diamine-based bidentate ligands as sensitizer for dye-sensitized solar cells (DSSC)
Publication date: Available online 17 February 2020Source: Journal of Molecular StructureAuthor(s): Serkan Dayan, Nilgün Kayaci, Nilgün Kalaycioğlu ÖzpozanAbstractHerein, the derivatives of ruthenium (II) complexes bearing different diaminobenzene backbones were produced with the idea of molecular design and characterized. These complexes which are intended to be used as photoactive dyes in a DSSC device also contain suitable optoelectronic properties and the ligands capable of acting in accordance with the DSSC mechanism.The power conversion efficiencies (PCEs) of the first series synthesized ruthenium (II...
Source: Journal of Molecular Structure - February 19, 2020 Category: Molecular Biology Source Type: research

Synthesis, characterization and physicochemical properties of new chiral quinuclidinol quaternary ammonium salts
Publication date: Available online 17 February 2020Source: Journal of Molecular StructureAuthor(s): Ruoheng Li, Zhixia Wang, Qiwei Xu, Shun Yao, Zicheng Li, Hang SongAbstractA new series of chiral quaternary ammonium salts (QASs) were successfully synthesized and characterized by FT-IR, NMR and MS. The thermal stability and melting point (mp) of the chiral QASs were measured. Moreover, basic physicochemical properties of the QAS solutions including density, viscosity, conductivity and specific optical rotation were investigated. The solution properties such as dissociation equilibrium constant (k) and critical micelle conc...
Source: Journal of Molecular Structure - February 17, 2020 Category: Molecular Biology Source Type: research

Benzenesulfonyl incorporated chalcones: Synthesis, structural and optical properties
Publication date: Available online 14 February 2020Source: Journal of Molecular StructureAuthor(s): Jean M.F. Custodio, Fernando Gotardo, Wesley F. Vaz, Giulio D.C. D'Oliveira, Leonardo Rodrigues de Almeida, Ruben D. Fonseca, Leandro H.Z. Cocca, Caridad N. Perez, Allen G. Oliver, Leonardo de Boni, Hamilton B. NapolitanoAbstractAlthough the optical properties and applicability of chalcones as potential nonlinear optics (NLO) materials is well known, hybrids having both chalcone and sulfonamide portions are relatively scarce yet. In this sense, we are seeking to show if combining both into a double functionalized compound wi...
Source: Journal of Molecular Structure - February 16, 2020 Category: Molecular Biology Source Type: research

Investigating the binding mechanism of sphingosine kinase 1/2 inhibitors: Insights into subtype selectivity by homology modeling, molecular dynamics simulation and free energy calculation studies
Publication date: Available online 14 February 2020Source: Journal of Molecular StructureAuthor(s): Jinmiao Zhang, Maoyu Zhang, Jinying Yu, Yanguo Shang, Kaixuan Jiang, Yihe Jia, Jinxin Wang, Kan YangAbstractSphingosine 1-phosphate (S1P) is a lipid signaling molecule that is implicated in a variety of pathologies, including cancer, inflammation and pulmonary arterial hypertension. Sphingosine kinases (SPHK1 and SPHK2) are the key targets in the synthesis of S1P. However, selective and potent inhibitors of SPHK are lacking, especially for SPHK2. In this work, we predicted the detailed interactions between the inhibitors and...
Source: Journal of Molecular Structure - February 16, 2020 Category: Molecular Biology Source Type: research

Rotational spectroscopy of singly 13C substituted isotopomers of propyne and determination of a semi-empirical equilibrium structure
Publication date: 5 May 2020Source: Journal of Molecular Structure, Volume 1207Author(s): Holger S.P. Müller, Sven Thorwirth, Frank LewenAbstractSubmillimeter spectra of three isotopomers of propyne containing one 13C atom were recorded in natural isotopic composition in the region of 426 GHz–785 GHz. Additional measurements were carried out near 110 GHz. Combining these with earlier data resulted in greatly improved spectroscopic parameters which permit reliable extrapolations up to about 1.5 THz. Coupled cluster quantum-chemical calculations were carried out in order to assess the differenc...
Source: Journal of Molecular Structure - February 16, 2020 Category: Molecular Biology Source Type: research

Highly conjugated donor-acceptor dyad based on monotetrathiafulvalene covalently attached to a magnesium norphthalocyanine unit
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Ruibin Hou, Li Wang, Fuzhi Wei, Yan Xia, Dongfeng LiAbstractA novel highly conjugated donor–acceptor dyad composed of a tetrathiafulvalene (TTF) moiety covalently attached to a magnesium norphthalocyanine (NPc) unit (1) has been synthesized and full characterized. Ultraviolet–visible spectroscopy and electron paramagnetic resonance data reveal that 1 forms an electron transfer complex with 2,3,5,6-tetrafluoro-7,7,8,8-tetra-cyanoquinodimethane (F4TCNQ). Detailed electrochemical investigations show one irreversibl...
Source: Journal of Molecular Structure - February 14, 2020 Category: Molecular Biology Source Type: research

Spatial separation of 2-propanol monomer and its ionization-fragmentation pathways
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Jia Wang, Lanhai He, Jovana Petrovic, Ahmed Al-Refaie, Helen Bieker, Jolijn Onvlee, Karol Długołęcki, Jochen KüpperAbstractThe spatial separation of 2-propanol monomer from its clusters in a molecular beam by an electrostatic deflector was demonstrated. Samples of 2-propanol monomer with a purity of 90% and a beam density of 7×106cm−3 were obtained. These samples were utilized to study the femtosecond-laser-induced strong-field multi-photon ionization and fragmentation of 2-propanol using non-resonant 800...
Source: Journal of Molecular Structure - February 14, 2020 Category: Molecular Biology Source Type: research

New cyclotriphosphazene ligand containing imidazole rings and its one-dimensional copper(II) coordination polymer
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Hanife İbişoğlu, Devrim Atilla, Süreyya Oğuz Tümay, Ahmet Şenocak, Ercan Duygulu, Fatma YukselAbstractAn imidazole and biphenyl-appended cyclotriphosphazene (2, L) and its 1D copper(II) coordination polymer (3) which formulated as [L2(CuCl2)]n were synthesized. The structure of 2 was determined by elemental analysis and different spectroscopic tecqniques. The crystal structures of 2 and 3 were defined by single-crystal X-ray crystallography. The copper atom in complex 3 was in a slightly distorted octahedral g...
Source: Journal of Molecular Structure - February 14, 2020 Category: Molecular Biology Source Type: research

Green approach for fabrication of a novel Zn(II) supramolecular compound as new precursor to produce nano-sized Zinc(II) oxide: Crystallography, topology, Hirshfeld Surface Analysis and biological activities
Publication date: Available online 14 February 2020Source: Journal of Molecular StructureAuthor(s): Norasteh Rashidi, Mohammad Jaafar Soltanian Fard, Payam Hayati, Jan Janczak, FatemehYazdianAbstractMononuclear Zinc (II) compound –based nano-structure with [Zn(L)2(CH3COO)2] {as compound 1} formulation was synthesized by reacting ligand 2-Amino-3-Methyl pyridine with Zinc (II) acetate dihydrate and potassium iodide via sonochemical method and characterized by scanning electron microscopy (SEM), X-ray powder diffraction (XRPD), infrared spectroscopy (IR) and elemental analyses. Single crystal X-ray diffraction was used...
Source: Journal of Molecular Structure - February 14, 2020 Category: Molecular Biology Source Type: research

The heavy atom substitution and semi-experimental equilibrium structures of 2-ethylfuran obtained by microwave spectroscopy
Publication date: Available online 14 February 2020Source: Journal of Molecular StructureAuthor(s): Ha Vinh Lam NguyenAbstractThe substitution rs and semi-experimental equilibrium reSE structures of the two conformers of 2-ethylfuran were obtained using a combination of microwave spectroscopy and quantum chemistry. The microwave spectrum was recorded using a molecular jet Fourier-transform spectrometer operating in the frequency range of 2.0 GHz–26.5 GHz. The spectra of all 13C and 18O isotopologues of both conformers could be measured in their natural abundances and the experimental gas-phase heavy atom structur...
Source: Journal of Molecular Structure - February 14, 2020 Category: Molecular Biology Source Type: research

Synthesis, biological evaluation and molecular docking studies of novel 2-alkylthiopyrimidino-Tacrines as anticholinesterase agents and their DFT calculations
Publication date: Available online 14 February 2020Source: Journal of Molecular StructureAuthor(s): Chamseddine Derabli, Houssem Boulebd, Ahmed B. Abdelwahab, Celia Boucheraine, Sarah Zerrouki, Chawki Bensouici, Gilbert Kirsch, Raouf Boulcina, Abdelmadjid DebacheAbstractTo search for effective and selective inhibitors of cholinesterases (AChE and BuChE), a series of poly-functionalized Tacrine-derived compounds specifically 2-(alkylthio)-4-aryl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-5-amines were designed an synthesized via Friedlander reaction. The structures of the newly synthesized compounds were confirmed on the bas...
Source: Journal of Molecular Structure - February 14, 2020 Category: Molecular Biology Source Type: research

Synthesis, DFT calculations, biological investigation, molecular docking studies of β-lactam derivatives
In this study β-lactam derivatives which include 1,3,4-thiadiazole and 1,3,4-oxadiazole structure (8a,b) have been achieved by cyclocondensation reaction. The synthesized compounds were investigated for antioxidant capacity and in vitro antiurease activity. The obtained compounds displayed good-moderate urease inhibiton results in comparison with thiourea, standard drug. Also, frontier molecular orbital analysis, reactivity descriptors (such as ionization energy (I), electron affinity(A), electro negativity(χ), chemical hardnesses (η) and chemical softness (S), chemical potential (μ) and global electrophili...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis, characterisation, thermal properties and biological activity of coordination compounds of novel selenosemicarbazone ligands
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): Talib H. Mawat, Mohamad J. Al-JebooriAbstractA series of novel metal complexes with bidentate selenosemicarbazone Schiff-base ligands HL1 and HL2 are reported. The reaction of 2-(((3-nitrophenyl)amino)(phenyl) methyl)cyclohexan-1-one and 2-((4-methoxyphenyl)(phenylamino)methyl)cyclohexan-1-one with an ethanolic mixture of KSeCN and NH2NH2 afforded the preparation of the new selenosemicarbazone ligands (E)-2-(2-(((3-nitrophenyl) amino)(phenyl)methyl)cyclohexylidene)hydrazine-1-carboselenoamide (HL1) and (E)-2-(2-((4-methoxyph...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Insights from electron density analysis into the charge transfer mechanism in a photoluminescent cocrystal of phenanthrene and tetrafluoro-1,4-benzoquinone
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): Venkatesha R. Hathwar, Rohit Bhowal, Deepak ChopraAbstractTheoretical charge density studies are performed on the photoluminescent co-crystal of phenanthrene (PHNT) and tetrafluoro-1,4-benzoquinone (TFBQ) using the multipole modelling of theoretical structure factors. The topological analysis of the electron density is performed for all intramolecular covalent bonds and various important intermolecular interactions in the solid state. In addition to the presence of C–H⋯F interactions, the presence of aromatic stackin...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis, antibacterial evaluation, Crystal Structure and Hirshfeld surface analysis of a new 2-benzylsulfanyl-3-(4-fluoro-phenyl)-6-methyl-3H-quinazolin-4-one
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): Mohammed H. GeesiAbstractAn efficient strategy to access a new 2-Benzylsulfanyl-3-(4-fluoro-phenyl)-6-methyl-3H-quinazolin-4-one was investigated. The targeted derivative was synthesized by the S-arylation method, the remarkable features of which are a simple procedure and high conversion with short reaction time. The resultant derivative was assessed against bacterial strains. An empirical formula (C22 H17 F N2 O S), system (orthorhombic), space group (P212121), unit parameters cell (a = 5.187 (5) Å, b = 15....
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Design, synthesis, α-amylase inhibition and in-silico docking study of novel quinoline bearing proline derivatives
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): M.S. Ganesan, K. Kanmani Raja, K. Narashimhan, S. Murugesan, Banoth Karan KumarAbstractα-amylase enzyme hydrolyses carbohydrate into glucose is known to be an important molecular target for type 2 Diabetes mellitus. In the course of developing α-amylase enzyme inhibitors, we designed, synthesized seventeen novel quinoline bearing proline analogs, subsequently physico-chemical properties of designed analogs were also in-silico predicted for their drug likeness evaluation. Synthesized compounds were characterized b...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Docking studies suggest the important role of interactions among the catalytic dyad and inhibitors for designing Bace1 specific inhibitors
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): Muslum YildizAbstractAlzheimer disease (AD) is the most devastating and widespread neurodegenerative disorder around the globe. Insoluble protein aggregates originate from beta amyloid peptides is the hall mark of the disease. These peptides are produced via cleavage of Amyloid Precursor Protein (APP) by Bace1 enzyme. Therefore, finding a drug that will specifically inhibit this enzyme is one of the attractive approaches for AD treatment. Here, we assessed the affinity of 323 inhibitors that have co-crystallized with Bace1 e...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Molecular structures of Ugi's amine ferrocene-conjugates with R,R-tartaric acid and DFT calculations versus experimental resolution of their diastereomers
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Yurii A. Borisov, Lubov V. Snegur, Elena Y. Rogatkina, Yuliya V. Kuzmenko, Sergey S. Kiselev, Alexander A. Korlyukov, Alexander A. SimenelAbstractClassical synthetic approach to highly enantiomeric-enriched ferrocenes relies on the formation of their conjugates with (R,R)-tartaric acid. Herein, the quantum chemical calculations based on X-ray data as an initial approximation, were carried out for both (R)- and (S)-diastereomers of N,N-(dimethyl-1-ferrocenyl)ethylamine (Ugi's amine) with (R,R)-tartaric acid. A high correlatio...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

ST8 micellar/niosomal vesicular nanoformulation for delivery of naproxen in cancer cells: Physicochemical characterization and cytotoxicity evaluation
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Vahid Erfani-Moghadam, Mehrdad Aghaei, Alireza Soltani, Nafiseh Abdolahi, Ali Ravaghi, Marco Cordani, Shahin Shirvani, Sahar Moazen Rad, Hanzaleh BalakheyliAbstractNaproxen (NPX) is a non-steroidal anti-inflammatory drug (NSAID) used against a variety of diseases, including autoimmune disorders and chronic inflammations. However, low water solubility limits its therapeutic efficacy and novel nanoformulations are required to bypass its poor bioavailability to reach its therapeutic effect. The purpose of the study was to inves...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis and characterization of starch sulfates obtained by the sulfamic acid-urea complex
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Feride Akman, Alexandr S. Kazachenko, Natalya Yu Vasilyeva, Yuriy N. MalyarAbstractThe process of sulfation of starch with sulfamic acid in the presence of urea was studied. The sulfur content of starch sulfate increases with increasing sulfation temperature from 70 to 100 °C. To obtain starch sulfates with a high sulfur content (about 10 wt%), It is advisable to carry out the sulfation process at a temperature of 100 °C for 120 min. Mathematical modeling of the process of sulfation of starch with sulfamic ac...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis, characterization, crystal structure and evaluation of four carbazole-coumarin hybrids as multifunctional agents for the treatment of Alzheimer's disease
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): Da-Hua Shi, Wei Min, Meng-qiu Song, Xin-Xin Si, Ming-Cheng Li, Zhao-yuan Zhang, Yu-Wei Liu, Wei-Wei LiuAbstractCoupling of two distinct pharmacophores, carbazole and coumarin, endowed with different biological properties, afforded four hybrid compounds. The structures of the carbazole-coumarin hybrids were characterized by FT-IR, NMR, HRMS and single-crystal X-ray diffraction studies. All of these compounds exhibited significant acetylcholinesterase inhibitory activities. Among them, compound 4-((5-(9H-carbazol-9-yl)pentyl)o...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Investigations on the anti-aging activity of polysaccharides from Chinese yam and their regulation on klotho gene expression in mice
In this study, Chinese yam polysaccharides (CYP) were extracted from the tuber of Dioscorea opposita Thunb. by hot-water extraction and ethanol precipitation. After deproteinized by the Sevag method, the content of CYP was determined to be 91.77%. The anti-aging activities of the CYP were evaluated in aging mice induced by D-galactose in vitro and in vivo. The results indicated that the CYP not only could enhance the learning ability of mice, but alleviate the spatial memory impairment of mice. Furthermore, the CYP could effectively inhibit the formation of malondialdehyde and enhance the activities of superoxide dismutase...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis, experimental and computational characterizations of a new quinoline derived Schiff base and its Mn(II), Ni(II) and Cu(II) complexes
Publication date: Available online 13 February 2020Source: Journal of Molecular StructureAuthor(s): S. Ali Beyramabadi, Maryam Saadat-Far, Amirmohammad Faraji-Shovey, Malihe Javan-Khoshkholgh, Ali MorsaliAbstractThe N,N′-bis(2-mercaptoquinoline-3-yl)1,4-butanediamine Schiff base (= H2L) and its Mn(II), Ni(II) and Cu(II) complexes have been synthesized and characterized by several spectroscopic methods. Also, the density functional theory (DFT) methods have been used to explore the tautomerization of the Schiff base, optimized geometries, assignment of the IR bands and NMR chemical shifts and the Fukui functions of th...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis of novel organohalogen chalcone derivatives and screening of their molecular docking study and some enzymes inhibition effects
In this study, a series of novel organohalogen chalcone derivatives (5–12) were tested towards α-glycosidase (α-Gly), acetylcholinesterase (AChE) human carbonic anhydrase I (hCA I), and carbonic anhydrase II (hCA II) enzymes. These compounds (5–12) showed Kis in ranging of 16.24–40.96 nM on hCA I, 29.61–67.15 nM on hCA II, 1.21–4.39 nM on AChE and 12.54–35.22 nM on α-glycosidase. The novel organohalogen chalcone derivatives (5–12) had effective inhibition profiles against all tested metabolic enzymes. Also, because of the enzyme inhibitory effects of the c...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Green synthesis of silver nanoparticles using Teucrium polium leaf extract and assessment of their antitumor effects against MNK45 human gastric cancer cell line
Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): Fatemeh Hashemi, Nooshin Tasharrofi, Mohaddeseh Mahmoudi SaberAbstractThe development of simple, cost effective, biocompatible, eco-friendly and scalable techniques for synthesis of nanomaterials is one of the most important fields of research in nanoscience. Silver nanoparticles (AgNPs) are one of the most frequently used nanomaterials in industrial and biomedical fields due to their chemical stability, good biocompatibility, anti-microbial and anticancer properties, high electrical conductivity, and great optical propertie...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

The torsion-torsion-bending spectrum of S-methyl thioformate
Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): M.L. SenentAbstractThe far infrared spectral region of S-methyl thioformate is explored using a theoretical model of reduced dimensionality depending on three large amplitude vibrations: the torsions of the methyl and the COH groups and the CSC bending mode. A Hamiltonian of reduced dimensionality is solved variationally to determine the low-lying energy levels. To evaluate the effect of the S←O substitution, the spectroscopic properties are compared with those of the O-analog, methyl-formate, an abundant astrophysical ...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

DFT meets the segmented polarizations consistent basis sets: Performances in the computation of molecular structures, rotational and vibrational spectroscopic properties
Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): Rahma Boussessi, Giorgia Ceselin, Nicola Tasinato, Vincenzo BaroneAbstractQuantum-chemical calculations assist the analysis of laboratory spectra, and often provide the only means to determine spectroscopic data that cannot be accessed experimentally. For the purpose, reliable predictions of structural and spectroscopic parameters are required. Although coupled cluster theory coupled to large basis sets and composite schemes can reach impressive accuracies for structural, thermochemical and spectroscopic properties, it is st...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Computational evaluation on the molecular conformation, vibrational spectroscopy, NBO analysis and molecular docking of betaxolol and betaxolol-chlorthalidone cocrystals
Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): Khloud Mohammed, Ahmed A.K. Mohammed, Ahmed F. Abdel Hakiem, Refaat M. MahfouzAbstractIn this work, we will report a combined experimental and theoretical study on the molecular structures of betaxolol and betaxolol. HCl drug in monomeric and dimeric forms, and in combination with chlorthalidone. Geometry optimizations were carried out in the gas phase by B3LYP-D3BJ/6–311++G(d,p) level of DFT. The electronic properties were performed by time-dependent DFT (TD-DFT) approach. Global reactivity descriptors (ionization pot...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Synthesis, crystal structure and DFT study of a novel planar bipyridyl compound 6,6′-bis(trifluoromethyl)-3,3′-bipyridine
Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): Ye Liu, Yongli Zhao, Qian Ren, Zhixu Zhou, Huifang Chai, Chunshen ZhaoAbstractA bipyridyl compound is a common ligand, and a complex formed after complexation with a metal is used to catalyze an organic reaction. Herein, 6,6′-bis(trifluoromethyl)-3,3′-bipyridyl was synthesized and the structure of the compound was confirmed by FT-IR, 1H NMR, 13C NMR and MS spectroscopies. At the same time, the single crystal of the title compound was measured by X-ray diffraction. The B3LYP method is used to calculate the optimiz...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Two series of lanthanide complexes with 4-chlorophenylacetate ligand displaying luminescence and significant magnetocaloric effect
Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): Zhong-Yi Li, Hui Zhang, Fen-Fen Wang, Fu-Li Zhang, Chi Zhang, Bin ZhaiAbstractTwo series of lanthanide complexes based on 4-chlorophenylacetic acid (HCPA), dinuclear [Ln2(CPA)6(DMF)2(H2O)2] (Ln = Eu (1); Gd (2); Tb (3); Dy (4)) and one-dimensional (1D) linear [Ln2(CPA)6(H2O)]n (Ln = Eu (5); Gd (6); Tb (7); Dy (8)), were prepared, which are sensitive to the pH value. The dinuclear structure can be obtained when the pH value was controlled to be about 4.2, while the 1D structure can be formed when the pH value is ca. 5...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

A paramagnetic oxalato-bridged binuclear copper(II) complex as an effective catalase inhibitor. Spectroscopic and molecular docking studies
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): Somaye Shahraki, Zohreh Razmara, Fereshteh ShiriAbstractA binuclear oxalato-bridged Cu complex formulated as [μ-(ox){Cu(Mebpy) (NO3) (H2O)} 2] (where Mebpy is 5,5′-dimethyl-2,2′-dipyridyl and ox is oxalate) was synthesized through an environment-friendly reaction under ultrasound irradiation. This complex was selected to investigate its molecular interactions with bovine liver catalase (BLC) using experimental and molecular modeling methods. The experimental results demonstrated that, the enzymatic activity of...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Au interface effect on Ti-dental porcelain bond strength investigated by spectroscopic methods and mechanical tests
Publication date: Available online 12 February 2020Source: Journal of Molecular StructureAuthor(s): Malgorzata LubasAbstractThe article presents the results of the titanium 99.2/ceramic system interface bond strength investigated by mechanical tests and Raman spectroscopy. The titanium substrate was activated with sandblasting (Al2O3), an Au interlayer and finally covered with low fusing porcelain (GC Initial, Duceratin). In order to investigate the effects of the Au layer on the interface bond strength, mechanical testing (three-point bending) was conducted. Surface characterizations of the specimens were carried out with...
Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research

Anion-tuned assembly of three double cubane tetranuclear Cd(II)/Zn(II) complexes based on a 2-substituted 8-hydroxyquinoline ligand: Synthesis, crystal structures and fluorescent properties
Publication date: Available online 25 January 2020Source: Journal of Molecular StructureAuthor(s): Chengqiang Pan, Baixing Yang, Fei Wang, Jianxing Xu, Guowei Chen, Wenjin Ji, Yanping HuoAbstractOne unique 2-substituted-8-hydroxyquinoline ligand with 2,3-dimethoxyphenyl groups was synthesized and characterized by ESI-MS, NMR spectroscopy and elemental analysis (EA). Two double cubane tetranuclear Cd(II) complexes [Cd4(L)6(CH3COO)2] (1), [Cd4(L)6(I)2] (2) and one double cubane tetranuclear Zn(II) complex [Zn4(L)6(NO3)2] (3), were prepared by solvothermal reactions of Cd(CH3COO)2, CdI2 and Zn(NO3)2. Complexes 1–3 were ...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Coupled large amplitude motions: The effects of two methyl internal rotations and 14N quadrupole coupling in 4,5-dimethylthiazole investigated by microwave spectroscopy
Publication date: Available online 27 January 2020Source: Journal of Molecular StructureAuthor(s): Vinh Van, Thuy Nguyen, Wolfgang Stahl, Ha Vinh Lam Nguyen, Isabelle KleinerAbstractThe molecular jet Fourier-transform microwave spectrum of 4,5-dimethylthiazole has been recorded between 2.0 and 26.5 GHz, revealing torsional splittings arising from two inequivalent methyl internal rotations with relatively low hindering barriers and nitrogen quadrupole hyperfine structures. Two global fits with 1009 hyperfine components of 315 rotational transitions involving five torsional species were performed using the program XIAM and...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Synthesis of 1,8-dioxooctahydroxanthene derivatives using ionic liquids, quantum chemical studies and anticancer activity
Publication date: Available online 27 January 2020Source: Journal of Molecular StructureAuthor(s): Reetu Sangwan, Monika Saini, Ruchi Verma, Saurabh Kumar, Monisha Banerjee, Sudha JainAbstractAn eco friendly and efficient method for the synthesis of 1,8-dioxooctahydroxanthene derivatives in excellent yield (∼90%) using ionic liquids 1-butyl-3-methylimidazoliumtetrafluoroborate (BMIF), 1-butyl-3-methylimidazoliumbromide (BMIB) and 1-butyl-3-methylimidazoliumchloride (BMIC) under solvent free condition has been developed for the first time. All the synthesized compounds (3a-3k) were fully characterized by analysis of spe...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Integrated computational investigation to develop molecular design of quinazoline scaffold as promising inhibitors of plasmodium lactate dehydrogenase
Publication date: Available online 28 January 2020Source: Journal of Molecular StructureAuthor(s): Mitali Mishra, Shivangi Agarwal, Anshuman Dixit, Vikash K. Mishra, Varsha Kashaw, Sushil K. KashawAbstractAn integrated computational approach has been applied to a series of quinazoline derivatives to identify a potentially efficacious agent for malarial therapy. The best QSAR model has a good predictive correlation coefficient (r2) of 0.7908 and a significant Leave-one-out cross-validated correlation coefficient (q2) of 0.7232. Pharmacophore mapping results highlighted that 2-4- di substituted quinazoline derivative is an e...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

The syntheses, efficient electromagnetic wave absorption and antibacterial activity properties of novel 3D Ln-MOFs based on maleic hydrazide
Publication date: Available online 30 January 2020Source: Journal of Molecular StructureAuthor(s): Liwei Zhu, Ziqiu Zhang, Xiaohui Jiang, Liangmin Yu, Xia LiAbstractHere, we report on the synthesis of three novel lanthanide-metal organic frameworks (Ln-MOFs) based on maleic hydrazide (MH), namely [Nd (MH)3 (1), Sm (MH)3 (2), Pr (MH)2·HCOOH (3)], (MH = maleic hydrazide). These complexes have been characterized by single-crystal X-ray diffraction, IR spectra, elemental analyses, powder X-ray diffraction (PXRD) and thermogravimetric analyses (TGA). The single-crystal X-ray diffraction studies reveal that all the th...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Novel Hg(II) and Pd(II) benzotriazole (Hbta) complexes: Synthesis, characterization, X-ray crystal structure of [Pd(PPh3)(μ-bta)Cl]2. DMSO and thermodynamic study of their H2 storage
Publication date: Available online 31 January 2020Source: Journal of Molecular StructureAuthor(s): Subhi A. Al-Jibori, Luma A. Al-Doori, Ahmed S.M. Al-Janabi, Mustafa A. Alheety, Huseyin Akbaş, Ahmet KaradagAbstractBenzotriazole (Hbta) complexes with Hg(II) and Pd(II) of the types: [Hg(bta)2] (1), [Hg(bta)2(diphos)]; diphos = dppe (2), dppp (3) or dppb (4), [Hg(bta)2(PPh3)2] (5), [Pd(Hbta)2Cl2] (6), [Pd(bta)Cl]2 (7) and [PdCl(bta)(PPh3)]2.DMSO (8) were prepared and characterized by elemental analyses, conductivity measurements, infrared, 1H- and 31P-{1H} NMR spectra.[Pd(PPh3)(μ-bta)Cl]2. DMSO (8) was structurally c...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Synthesis, crystal structure, bovine serum albumin binding studies of 1,2,4-triazine based copper(I) complexes
Publication date: Available online 31 January 2020Source: Journal of Molecular StructureAuthor(s): Larica Pathaw, Themmila Khamrang, Arunkumar Kathiravan, Marappan VelusamyAbstractA series of new copper complexes have been synthesized and completely characterized by pivotal analytical techniques. The coordination geometry around copper(I) complex was best described as distorted tetrahedral geometry. The binding of bovine serum albumin with Cu(I) complexes are also been investigated. The Stern–Volmer analysis on quenching data exhibits the presence of the static quenching mechanism. The binding constants were calculat...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Luminescence and catalytic properties of two nickel(II)-organic frameworks constructed by 5-substituted isophthalate and N-donor mixed ligands
Publication date: Available online 1 February 2020Source: Journal of Molecular StructureAuthor(s): Fenglan Liang, Deyun MaAbstractTwo nickel (II) based metal-organic frameworks, [Ni(1,4-bib)1.5(NO2-BDC) (H2O)]n (1) and [Ni(1,4-bimb) (CH3O-BDC)]n (2) (1,4-bib = 1,4-bis(1-imidazolyl)benzene, NO2-BDC = 5-nitroisophthalate, 1,4-bimb = 1,4-bis(imidazole-1-ylmethyl)benzene, and CH3O-BDC = 5-methoxyisophthalate) have been synthesized and were structurally characterized. Complex 1 is a three-fold interpenetrated 3D framework with 5-connected pcu topology and is comprised of Ni-1,4-bib layers further pillared by 5-n...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

A quantum chemical study on •Cl-initiated atmospheric degradation of CH3CFClO2
Publication date: Available online 3 February 2020Source: Journal of Molecular StructureAuthor(s): Yunju Zhang, Bing He, Yuxi SunAbstractQuantum chemical method (BMC-CCSD//B3LYP/6–311++G (d,p)) was employed to research the mechanism and kinetics of the gas-phase of the CH3CFClO2 + Cl reaction. The results show that, on the singlet PES, the reaction take place through the chlorine addition to the terminal-O atom of CH3CFClO2 producing adduct IM1 (CH3CFClOOCl), and then further dissociate or rearrangement into many produces. On the triplet PES, the most feasible channel is production of P7T (CH2CFClO2 +&...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Structural characterization of 5-Fluorouracil & Piperazine new solid forms and evaluation of their antitumor activity
Publication date: Available online 4 February 2020Source: Journal of Molecular StructureAuthor(s): M. Muresan-Pop, G. Chereches, G. Borodi, E. Fischer-Fodor, S. SimonAbstractA salt (FP-S) and two co-crystals (FP-C1 and FP-C2) of fluorouracil (FU) with piperazine (PZ) were investigated in terms of bioavailability and their effect on endothelial cells. From structural point of view, the best stability was observed for FP-C2 sample obtained by storage of FP-C1 sample under extreme conditions of temperature and humidity. This result was explained by the strong intermolecular interactions between 5-fluorouracil, piperazine and ...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

DFT based QSARs for inhibitory activity of coumarins towards tumor-associated isoform (CA XII) of carbonic anhydrases
Publication date: Available online 4 February 2020Source: Journal of Molecular StructureAuthor(s): Nuri Yorulmaz, Erol EroğluAbstractThree QSAR models were developed from the calculated molecular descriptors of coumarins and sulfocoumarin and their inhibitory activities (pKis) measured towards one (namely CA XII) of the isoforms of Carbonic Anhydrase (CA). An additional, one more selective QSAR model was also developed in which selective inhibitory activity of the compounds was defined as differences of inhibition constants between CA XII and CA II isoforms. The first one, the global model comprises 40/15 training/test co...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Spectroscopic and DFT/TDDFT insights of the novel phosphonate imine compounds
Publication date: Available online 5 February 2020Source: Journal of Molecular StructureAuthor(s): Akbar Ali, Muhammad Khalid, Kelly P. Marrugo, Ghulam Mustafa Kamal, Muhammad Saleem, Muhammad Usman Khan, Odette Concepción, Alexander F. de la TorreAbstractRecently, phosphonate compounds have got immense attention of the scientific community due to their structural properties. These are inserted in a number of chemical moieties and are associated with important pharmacological activities. Herein, we reported synthesis of the imino phosphonate compounds: (E)-diethyl (3-nitrobenzylideneamino)(phenyl)methylphosphonate (...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research

Recognition of Fe3+ by a new azine-based fluorescent “turn-off” chemosensor and its binding mode analysis using DFT
Publication date: Available online 5 February 2020Source: Journal of Molecular StructureAuthor(s): Subramani Manigandan, Athianna Muthusamy, Raju Nandhakumar, Charles Immanuel DavidAbstractA highly responsible Fe3+, azine chemosensor (EBHMM) was successfully designed and synthesized. The structure of the synthesized azine was confirmed by FT-IR, UV–Vis, 1H and 13C{1H} NMR spectroscopic techniques and high resolution mass spectrometry. The azine shows sensitive and selective fluorescence “turn-off” towards Fe3+ ion over other metal ions in 1:1 DMF-H2O (5  μM, pH = 7.4) solution. The fluorescence...
Source: Journal of Molecular Structure - February 11, 2020 Category: Molecular Biology Source Type: research