Preparation, spectroscopic investigations and chemical reactivity properties of a new schiff base ligand and its copper (II) complexes
Publication date: Available online 19 April 2019Source: Journal of Molecular StructureAuthor(s): Shiva Prasad Kollur, Joaquín Ortega Castro, Juan Frau, Norma Flores-Holgu´ın, Govindaraju Shruthi, Chandan Shivamallu, Daniel Glossman-MitnikAbstractHerein we describe the chemical synthesis of a novel Schiff base ligand, N,N’-(naphtalene-1,8-diyl)bis(1-phenanthren-9-yl)methanimine) (L) and its Cu(II) complexes in 2:1 ratio (2LCu) and 1:1:1 ratio (LCu8Hy) using 8- hydroxyquinoline (8Hy) as an additional bidentate ligand. Further, they were characterized using NMR, MS and IR spectroscopic techniques. Addition...
Source: Journal of Molecular Structure - April 19, 2019 Category: Molecular Biology Source Type: research

Experimental and quantum chemical studies of the structural and spectral properties of novel diazenyl formazans
Publication date: Available online 17 April 2019Source: Journal of Molecular StructureAuthor(s): Habibe Tezcan, Hülya Şenöz, Nesrin TokayAbstractA new series of 3-(p-substitutedphenyl)-5-phenyl-1-(4-phenyldiazenyl)phenylformazans were synthesized by coupling p-substituted phenyl or pyridinylhydrazones with p-aminoazobenzene diazonium chloride. All compounds were characterized by FT-IR, UV–Vis, 1H NMR, and 13C NMR spectroscopic techniques, and HR-MS. DFT was used to calculate the molecular structures and 1H and 13C chemical shift values of the synthesized compounds with PBE1PBE functional and 6-311G (2d, 2p...
Source: Journal of Molecular Structure - April 19, 2019 Category: Molecular Biology Source Type: research

Synthesis, crystallographic structure, theoretical calculations, spectral and thermal properties of trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate
Publication date: Available online 17 April 2019Source: Journal of Molecular StructureAuthor(s): Sevgi Kansız, Arda Tolan, Hasan İçbudak, Necmi DegeAbstractA new acesulfame derivative compound, trans-diaquabis(trans-4-aminoantipyrine)cobalt(II) acesulfamate that formulated as (C30H38CoN8O12S2) was synthesized and characterized by X-ray diffraction method, FT-IR, UV–Vis techniques and Thermal analysis. The compound crystallizes in the orthorhombic space group Pbcn with parameters a = 28.0156 (10) Å, b = 9.4273 (4) Å, c = 13.7777 (5) Å, α = β = γ = 90&...
Source: Journal of Molecular Structure - April 19, 2019 Category: Molecular Biology Source Type: research

Editorial Board
Publication date: 15 July 2019Source: Journal of Molecular Structure, Volume 1188Author(s): (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - April 19, 2019 Category: Molecular Biology Source Type: research

Corrigendum to “Effects of carbon nanotubes on the physical properties of a nematic liquid crystal N-(4′-methoxybenzylidene)-4-butylaniline” [J. Mol. Struct. 1043 (2013) 28–36]
Publication date: 5 August 2019Source: Journal of Molecular Structure, Volume 1189Author(s): Alaa Adnan Rashad, Nasreen Raheem Jber, Mehdi Salih Shihab (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - April 19, 2019 Category: Molecular Biology Source Type: research

Synthesis for novel VO(II)- triazole complexes; spectral, analytical characterization and catalytic usage for biodiesel synthesis from waste oil
This study was strengthen by docking process, which orients to the negligible inhibition role of most VO(II)-complexes against DNA (2hio). Another application pathway was interested to synthesize biodiesel from waste oils. A chosen complex (VO(II)-CATB) was utilized in heterogeneous-catalytic process. Moreover, its V2O5 oxide has been prepared from deliberate calcinations process. The complex and its oxide have been used separately to prepare economic compound (biodiesel) from waste oil. The two catalysts succeeded in isolating biodiesel, in particular the complex which produced a perfect product in record time. Some physi...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Configurational E/Z and photo-induced cis-trans isomerism in the Pd(II) complex of asymmetrical N,N-methyl-ethyl-N′-benzoylthiourea
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): H.A. Nkabyo, K.R. KochAbstractThe palladium complex prepared from an asymmetrically di-substituted N,N-methyl-ethyl-N′-benzoylthiourea ligand exists in chloroform as a pure mixture of the configurational isomers cis-ZZ-[Pd(L-κS,O)2], cis-EE-[Pd(L-κS,O)2] and cis-ZE-[Pd(L-κS,O)2]. These have been have been characterized by 1H, 13C, HMBC and 1D NOE difference NMR spectroscopy in organic solvents. The single-crystal X-ray diffraction structures of crystals of the cis-EE-[Pd(L-κS,O)2] isomer isolated f...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Preparation, Spectral, Structural, Thermal and anticancer molecular docking studies of bis-(theophyllinato)-tetraaquocobalt(II) complex
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): H.E.L. Hamdani, M.E.L. Amane, C. DuhayonAbstractThe compound of the general formula: [Co(C7H8N4O2)2(H2O)4] has been prepared and characterized by X-ray diffraction analysis, UV-visible and infrared spectroscopy (FTIR), 1H, 13C NMR and thermal analyses (TGA and DTA).The complex was crystallized in the monoclinic system (P 21/c). The unit cell parameters are a = 7.6304 (3) Å, b = 13.1897 (6) Å, c = 9.6670 (4) Å, β = 104.9744 (17)° and V = 939.87 (7) Å3.The cobalt ions are pseudo-octahedrally coord...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Novel bioactive azo-azomethine based Cu (II), Co (II) and Ni(II) complexes, structural determination and biological activity
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): N. Venugopal, G. Krishnamurthy, H.S. Bhojyanaik, M. GiridharAbstractA novel bioactive azo-azomithine tridentate ligand N'-(E)-{2-hydroxy-3-methoxy-5-[(E)phenyldiazenyl]phenyl}methylidene]pyridine-3 carbohydrazide (HL) and its Cu(II), Co(II) and Ni(II) complexes were synthesized and their structure determined by elemental analysis, spectroscopic studies (FTIR, 1H NMR, 13C NMR, LC-MS, UV–vis, ESR, and powder XRD) and magnetic susceptibility measurements. The molar conductivity measurement proved that all the complexes are n...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Synthesis, structural characterization, and activity on the transfer hydrogenation reaction of dimesitylacetonate piano stool organometallic complexes of Ru(II), Rh(III), and Ir(III)
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): M. Fernanda Ibarra-Vázquez, José G. Alvarado-Rodríguez, Ana C. Esqueda, I. Idalia Rangel-Salas, Oracio SerranoAbstractA new small family of Ru, Rh, and Ir piano-stool complexes partially containing the bulky acacdiMes, p-Cymene and Cp* ligands was synthetized and characterized. Their catalytic activity in transfer hydrogenation reaction was tested. The turn over frequency (TOF) values for aromatic- and alkyl-ketones giving the corresponding desired alcohols were increased in two orders of magnitude by using...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Synthesis, characterization, crystal structures and biological screening of 4-amino quinazoline sulfonamide derivatives
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): A. Sunil Kumar, Jyothi Kudva, Manu Lahtinern, Anssi Peuronen, Rajitha Sadashiva, Damodara NaralAbstractThree quinazolin-4-ylamino derivatives containing phenylbenzenesulfonamides (7a-7c) were synthesized by reacting (E)-N'-(2-cyanophenyl)-N,N-dimethyl formamidine (6) with different 4-amino-N-(phenyl)benzenesulfonamides (4a-4c) and characterized by different techniques such as HRMS, IR, 1H NMR and 13C NMR spectroscopy. The structural properties were further examined by single crystal X-ray diffraction method. The X-ray data show...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

The structural aspects of the transformation of 3-nitroisoxazoline-2-oxide to 1-aza-2,8-dioxabicyclo[3.3.0]octane derivatives: Experimental and MEDT theoretical study
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): Przemysław Woliński, Agnieszka Kącka-Zych, Błażej Dziuk, Krzysztof Ejsmont, Agnieszka Łapczuk-Krygier, Ewa DreslerAbstractReaction of 3-nitroisoxazoline-2-oxide with monosubstituted ethenes, first time documented fifty years ago, have been reviewed. Structures of phenyl and cyano derivatives of 1-aza-2,8-dioxabicyclo[3.3.0]octane produced in [3 + 2] cycloaddition (32CA) between styrene and acrylonitrile with 3-nitroisoxazoline-2-oxide were determined through single crystal XRD analysis. The molecular mechanism o...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Syntheses, characterizations, crystal structures and efficient NLO applications of new organic compounds bearing 2-methoxy-4-nitrobenzeneamine moiety and copper (II) complex of (E)-N'-(3, 5-dichloro-2-hydroxybenzylidene) benzohydrazide
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): Bharti Mohan, Mukesh Choudhary, Sulakshna Bharti, Achintya Jana, Neeladri Das, Shabbir Muhammad, Abdullah G. Al-Sehemi, Santosh KumarAbstractIn the present study, we use a dual approach comprising of experimental and computational techniques to report the syntheses, characterizations (1H NMR, 13C NMR, FT-IR, UV–visible spectroscopy and X-ray structure determination) and theoretically evaluated the third order NLO response properties of the new organic compounds; 1-((E)-(2-methoxy-4-nitrophenylimino)methyl)naphthalen-2-ol ...
Source: Journal of Molecular Structure - April 17, 2019 Category: Molecular Biology Source Type: research

Drumlike p-methylphenyltin carboxylates: The synthesis, characterization, antitumor activities and fluorescence
Publication date: Available online 15 April 2019Source: Journal of Molecular StructureAuthor(s): Xiao Xiao, Caixia Li, Hongwei Lai, Yuanchun He, Tao Jiang, Nianqiu Shi, Wenliang LiAbstractThe self-assembly of di (p-methylphenyl) oxide (Tol2SnO) with 3-(1,3-Dioxo-1H,3H-benzo [de]isoquinolin-2-yl)-propionic acid (HL1) and 3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid (HL2) produced novel organotin carboxylates (TolSnOL1)6 (complex 1) and (TolSnOL2)6 (complex 2) (Scheme 1). Complexes 1 and 2 were characterized by the methods of elemental analysis, IR, 1H, 13C and 119Sn NMR spectroscopy. It has been revealed by single...
Source: Journal of Molecular Structure - April 16, 2019 Category: Molecular Biology Source Type: research

Plant-extract mediated green approach for the synthesis of ZnONPs: Characterization and evaluation of cytotoxic, antimicrobial and antioxidant potentials
In conclusion, ZnONPs have shown potential biological applications and should be subjected to further in vivo studies on toxicity in animal models to develop its nano-pharmacological relevance in biomedical applications.Graphical abstract (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - April 16, 2019 Category: Molecular Biology Source Type: research

Cocrystallization of Paracetamol- Picric acid: Hirshfeld surface analysis, supramolecular architecture and third-order nonlinear optical properties
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): M. Manonmani, C. Balakrishnan, S. Rafi Ahamed, G. Vinitha, S.P. Meenakshisundaram, R.M. SockalingamAbstractParacetamol- Picric acid (PP) cocrystals were grown from ethanol by slow evaporation solution growth technique. The compound C14H12N4O9 crystallizes in monoclinic system with centrosymmetric space group P21/c. The band gap energy was estimated by the application of Kubelka–Munk algorithm and the cut-off wavelength is ∼491 nm. The molecule is associated with accommodating weak CH⋯O, OH⋯O, π … π ...
Source: Journal of Molecular Structure - April 16, 2019 Category: Molecular Biology Source Type: research

Cyclopentadienyl ruthenium complexes of mixed heterocyclic thiol and Bis(diphenylphosphino)ferrocene ligands
Publication date: Available online 16 April 2019Source: Journal of Molecular StructureAuthor(s): Hadil Alshurafa, Mohammad El-khateeb, Hassan Abul-Futouh, Helmar Görls, Wolfgang WeigandAbstractCyclopentadienyl ruthenium complexes bearing mixed heterocyclic thiol and bis(diphenylphsphino)ferrocene (dppf) ligands are presented. The complex-salts [CpRu(dppf)(κ1S-HS-het)]PF6 {Cp = η5-C5H5; HS-het = 2-mercaptobenzothiazole (1), 2-mercaptobenzimidazole (2)} were synthesized from the reaction of CpRu(dppf)Cl with the thiol in the presence of KPF6 salt under reflux. Complexes 1 and 2 have been characterized ...
Source: Journal of Molecular Structure - April 16, 2019 Category: Molecular Biology Source Type: research

Supramolecular synthon polymorphism in modified amino acids. Structural, conformational and energy landscapes of N-benzoyl-2′-hydroxy-3-methylisovaline
Publication date: Available online 15 April 2019Source: Journal of Molecular StructureAuthor(s): Joanna Bojarska, Milan Remko, Izabela D. Madura, Jakub M. Wojciechowski, Andrzej Olczak, Krzysztof Kaczmarek, Janusz Zabrocki, Wojciech M. WolfAbstractThe title compound, N-benzoyl-2′-hydroxy-3-methylisovaline, representing synthon polymorphism, can be interesting inter alia from the point of view of modern supramolecular biofunctional materials. A novel crystalline phase (1) was successfully synthesized and its solid-state supramolecular architecture was comprehensively compared with the previously reported polymorphic f...
Source: Journal of Molecular Structure - April 16, 2019 Category: Molecular Biology Source Type: research

Crystal structures of α-D and β-D anomeric 2′-Deoxycytidines decorated with octadiynyl side chains: Hydrogen bonding, crystal packing and impact of alkyne residues on physical properties
Publication date: Available online 13 April 2019Source: Journal of Molecular StructureAuthor(s): Xinglong Zhou, Sebastian Lars Müller, Peter Leonard, Constantin Daniliuc, Yingying Chai, Simone Budow-Busse, Frank SeelaAbstractSingle-crystal X-ray analyses and other physical properties of the anomeric nucleosides 1 and 2 are reported. The crystal of the β-D anomer 2 contains six conformers caused by the flexibility of the octadiynyl side chain. The conformers form layers and the crystal consists of a repetition of these layers in an alternating fashion. In case of the α-D anomer 1 only one conformer exits in ...
Source: Journal of Molecular Structure - April 14, 2019 Category: Molecular Biology Source Type: research

Synthesis of novel amides, characterization by spectrometric methods, cytotoxic activity and theoretical calculations
Publication date: Available online 13 April 2019Source: Journal of Molecular StructureAuthor(s): Elson S. Alvarenga, Vânia M.T. Carneiro, Simone A. Silva, Raoni P. Siqueira, Gustavo C. BressanAbstractPhotosantonic acid (2), produced by photochemical reaction of α-santonin (1), was converted into eighteen alkyl and aryl amides. These compounds were characterized by the spectrometric methods and evaluated for their cytotoxic activity against a human T-leukemia cell line (Jurkat). Quantum-chemical calculations at B3LYP/6-31G(d) level of theory were performed to explore the structure-cytotoxic activity relationship...
Source: Journal of Molecular Structure - April 14, 2019 Category: Molecular Biology Source Type: research

Experimental and theoretical study on spontaneous intermolecular charge transfer features and antiaromaticities of unusual bisazo compounds with antiaromatic cores
Publication date: Available online 13 April 2019Source: Journal of Molecular StructureAuthor(s): Yun-Fan Zhang, Chao-Zhi ZhangAbstractAntiaromatic compounds have been applied in optoelectronic devices. In this paper, acenaphthoquinone bisphenylhydrazone (1a) and acenaphthoquinone bis(4-bromophenylhydrazone) (2a), were synthesized by a Schiff base reaction of acenaphthoquinone with phenylhydrazine or 4-bromophenylhydrazine. Two bisazo compounds with antiaromatic five-membered rings, 1,2-bisphenylazoacenaphthylene (1b) and 1,2-bis(4-bromophenylazo)acenaphthylene (2b) were respectively synthesized by oxidation reactions of co...
Source: Journal of Molecular Structure - April 14, 2019 Category: Molecular Biology Source Type: research

Photoluminescence and cytotoxicity properties of new quinolinone lanthanide nano-complexes
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): R. Fouad, H.F. El-ShafiyAbstractNovel lanthanide nano-complexes of La3+, Y3+, Pr3+, Gd3+,Dy3+ and Er3+with quinolinone were synthesized and investigated by different fundamental tools such as C, H, N, molar conductivity, thermal, XRD and TEM analysis. In addition, FT-IR, 1H NMR, mass and emission spectra were used. The results introduced that ligand acting as bidentate through OO donor sites forming octahedral complexes. XRD analysis showed that all complexes are in nano scale with amorphous and/or crystalline form. TEM analysi...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Nikita М. Baraboshkin, Victor P. Zelenov, Alexandr V. Dzyabchenko, Ivan V. Fedyanin, Tatyana S. PivinaAbstractX-ray study and computational modeling of [1,2,5]oxadiazole [3,4-e][1,2,3,4]tetrazine 4,6-dioxide (FTDO)–benzene (1 : 1) solvate structure have been carried out. Using the Atom-Atom Potentials Method, the original methodology and elaborated program packings the crystal structure of pure FTDO was predicted.Graphical abstract (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

A 2D Pb(II) coordination polymer based on 5-fluoronicotinic acid: syntheses, structure and luminescence property
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Jie LiAbstractA coordination polymer, [Pb(L-F)Cl]n (compound 1), based on Pb(II) cations and 5-fluoronicotinic acid was successfully synthesized under the solvothermal synthesis condition. The resultant two-dimensional sample has been characterized by physicochemical and spectroscopic methods, including element analysis, powder X-ray diffraction, luminescent spectra, UV-Vis spectra, thermogravimetric analysis, as well as single-crystal X-ray diffraction analysis. The counter anion Cl– from PbCl2 can take part in the assem...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Synthesis of novel Azol-β-lactam derivatives starting from phenyl piperazine and investigation of their antiurease activity and antioxidant capacity comparing with their molecular docking studies
This study reports the synthesis, biological investigation and molecular docking of novel β-lactam derivatives bearing 1,3,4-thiadiazole and 1,3,4-oxadiazole ring system. The synthesized compounds were evaluated for in vitro antiurease activity and antioxidant capacity. Almost all compounds showed excellent antiurease activity compared to thiourea, standard drug. Also, in silico ADME (absorption, distribution, metabolism, elimination) prediction and molecular docking studies were performed. (Source: Journal of Molecular Structure)
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Assignment of the electronic transition of phenothiazine radical cation in the visible region– a resonance Raman spectroscopy and theoretical calculation investigation
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Lucia Kiyomi Noda, Norberto Sanches GonçalvesAbstractPhenothiazine (PTZ) derivatives represent an important class of molecules, being studied in a number of fields of chemical and pharmaceutical research. The interesting chemical and biological properties of PTZs are considered to be related to their relative stable radical cations, whose formation and reactivity have been extensively studied. In this work, the radical cation of phenothiazine (PTZ+) was generated by the reaction with the mordenite solid acid, an environm...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

The role of keto group in cyclic ligand 1,4,8,11-tetraazacyclotetradecane-5,7-dione as strong corrosion inhibitor for carbon steel surface: Experimental and theoretical studies
Publication date: 5 August 2019Source: Journal of Molecular Structure, Volume 1189Author(s): Eduardo Daniel Tecuapa-Flores, David Turcio-Ortega, José Guadalupe Hernandez, Carlos Alberto Huerta-Aguilar, Pandiyan ThangarasuAbstractThe performance of 1,4,8,11-tetraazacyclotetradecane (L1) and 1,4,8,11-tetraazacyclotetradecane-5,7-dione (L2) as corrosion inhibitors was investigated electrochemically, showing that inhibitor L2 acts effectively as it yields low polarization currents with high impedance loop diameter. The metal surface analyzed by SEM, EDS and AFM reveals that deep holes observed in HCl alone were not seen...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Novel SO3H-functionalized polyoxometalate-based ionic liquids as highly efficient catalysts for esterification reaction
Publication date: Available online 11 April 2019Source: Journal of Molecular StructureAuthor(s): Mosadegh Keshavarz, Nasir Iravani, Abolfath ParhamiAbstractThree novel heteropolyanion-based Brønsted acidic ionic liquids (BAILs), butane mono sulfoacid-functionalized 1,10-phenanthrolinum, butane mono and bis sulfoacid-functionalized 1,4-dimethylpiperazinium salts of phosphortungstate catalyst (PhBs1-PW, [PipBs1]3-PW and [PipBs2]3-(PW)2) were synthesized and well characterized with FTIR, 1H and 13C NMR, Electro-Spray Ionization Mass Spectrometry (ESI-MS), Elemental analysis (CHNS), EDX and TG analysis techniques. The e...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

New organic extractant based on pyridazinone scaffold compounds: liquid-Liquid extraction study and DFT calculations.
Publication date: Available online 11 April 2019Source: Journal of Molecular StructureAuthor(s): Fouad El Kalai, Tarik Chelfi, Noureddine Benchat, Brahim Hacht, Mohamed Bouklah, Abdelmalek Elaatiaoui, Said Daoui, Mustapha Allali, Taibi Ben Hadda, Faisal AlmalkiAbstractIn this work, the synthesis of new organic compounds is reported based on pyridazin-3-(2H)-one compounds. The extraction efficiency of metal ions (e.g. Lead Pb(II), Cadmium Cd(II), Copper Cu(II) and Zinc Zn(II)) from aqueous solutions to organic solutions of those compounds was studied. Accordingly, the studied ligands show a remarkable affinity for the trans...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Microwave assisted synthesis of chalcone and its polycyclic heterocyclic analogues as promising antibacterial agents: In vitro, in silico and DFT studies
Publication date: Available online 11 April 2019Source: Journal of Molecular StructureAuthor(s): Salman A. Khan, Abdullah M. Asiri, Najat Saeed M. Al-Ghamdi, Mohammad Asad, Mohie E.M. Zayed, Shabaan A.K. Elroby, Faisal M. Aqlan, Mohmmad Younus Wani, Kamlesh SharmaAbstractMicrowave assisted condensation of 3-acetyl-2,5-dimethylthiophene (1) and 9-ethyl-9H-carbazole-3-carbaldehyde (2) gave 1-(2,5-Dimethylthiophen-3-yl)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-en-1-one (chalcone) (1.1) which was cyclized to pyrazoline (1.2, 1.3), and pyrimidine (1.4, 1.5) derivatives. All the synthesized compounds were subjected to antibacterial ac...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Activity of the rocuronium molecule and its derivatives: A theoretical calculation
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Sultan ErkanAbstractIn the present work neuromuscular blocking rocuronium drugs were studied theoretically using the HF and B3LYP methods with the 3-21G, 6-31G, 6-311G, 6-31G (d, p) and CEP-31G basis sets. The transfer integrals (t) and the reorganization energies (λ) are calculated by applying the Marcus theory. The molecular and electronic properties such as molecular electrostatic potential (MEP) maps, partial state density (PDOS) spectrum and molecular orbitals (HOMO and LUMO) were presented. Molecular docking studie...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

QSAR Modeling and Drug-Likeness Screening for Antioxidant Activity of Benzofuran Derivatives
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): S. Boudergua, M. Alloui, S. Belaidi, M. Mogren Al Mogren, U.A.Abd Ellatif Ibrahim, M. HochlafAbstractIn order to explore the relationship between the antioxidant activity and structure of fifteen benzofuran derivatives, we carried out a QSAR study using multiple linear regression (MLR) and artificial neural network (ANN) methods. Six descriptors were used as input data (molar weight, surface area, octanol-water partition coefficient, hydration energy, highest occupied molecular orbital energy and lowest unoccupied molecular orb...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Non-peripherally tetra substituted phthalocyanines bearing benzodioxane moieties: Synthesis, characterization and investigation of electrochemical and spectroelectrochemical properties
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Ümit Demirbaş, Duygu Akyüz, Hakkı Türker Akçay, Atıf Koca, Halit KantekinAbstractThe 1,4-benzodioxane substituted phthalonitrile compound (3) and non-peripherally tetra substituted cobalt(II) (4), nickel(II) (5) and copper(II) (6) phthalocyanine complexes were synthesized. The structural characterization of the compounds was performed by using various spectroscopic techniques. The electron transfer properties of the phthalocyanine complexes (4–6) were investigated by voltammetric and in situ spect...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Crystallization of ionic liquid [EMIM][NO3] under extreme conditions
Publication date: Available online 12 April 2019Source: Journal of Molecular StructureAuthor(s): Jie Wu, Xuerui Cheng, Mingyang Wu, Haining Li, Xiang Zhu, Zheng Wang, Chaosheng Yuan, Kun Yang, Lei SuAbstractPhase behavior of the ionic liquid 1-Ethyl-3-Methylimidazolium Nitrate [EMIM][NO3] has been investigated by using differential scanning calorimetry (DSC) and Raman spectroscopy. From the DSC results, it can be confirmed that [EMIM][NO3] crystallizes at Tc = 251 K and melts at Tm= 289 K with the cooling or heating rate of 10 K/min. Raman result demonstrates that the cation [EMIM] has a nonplanar-planar equilibrium of the...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Synthesis, spectroscopic, X-ray diffraction and tautomeric properties of 5-(diethylamino)-2-((2-(5-(3-methyl-3-phenylcyclobutyl)-6H-1,3,4-thiadiazin-2yl)hydrazono)methyl)phenol: A combined experimental and theoretical study
In this study, 5-(diethylamino)-2-((2- (5- (3-methyl-3-phenylcyclobutyl) -6H-1,3,4-thiadiazin-2yl)hydrazono)methyl)phenol single crystal, which is Shiff base, was synthesized. The synthesized crystal structure was confirmed by X-ray diffraction, IR, 1H- and 13C-NMR spectroscopic techniques. The molecules are linked by two intermolecular (C–H···O and N–H···N) and an intramolecular (O–H···N) hydrogen bonds. It was observed that the title compound can be in two tautomeric structures. The geometric parameters, 13C- 1H-NMR and IR spectra and fronti...
Source: Journal of Molecular Structure - April 13, 2019 Category: Molecular Biology Source Type: research

Ferroelectric and Optical Modulations of Double Perovskite Ba2BiVO6
Publication date: Available online 11 April 2019Source: Journal of Molecular StructureAuthor(s): B.N. Parida, D.K. Pattanayak, R.K. Parida, Bhagyashree Mohanty, Nimai C. NayakAbstractThe prevalent solid state route has been endorsed to tailor the eco-friendly polycrystalline ceramic Ba2BiVO6. The qualitative phase analysis through X-Ray Diffraction (XRD) at room temperature affirms the formation of single phase new double perovskite. The surface texture of the investigated sample is carried out through scanning electron microscope (SEM) image. Compositional analysis was shaped through the EDS spectra confirms the absence o...
Source: Journal of Molecular Structure - April 11, 2019 Category: Molecular Biology Source Type: research

E-pharmacophore modelling, virtual screening, molecular dynamics simulations and in-silico ADME analysis for identification of potential E6 inhibitors against cervical cancer
Publication date: Available online 11 April 2019Source: Journal of Molecular StructureAuthor(s): Avinash Kumar, Ekta Rathi, Suvarna G. KiniAbstractDNA of high-risk HPV 16 and 18 has been found to be associated with nearly 90% cases of cervical cancer. The viral E6 and E7 genes of HPV are regularly maintained and expressed in cervical cancer. So, the functional inhibition of E6 can be a promising therapeutic target. In the present work, a six-point e-pharmacophore model (AADHRR) was built and used for virtual screening of a focussed library of 5900 compounds, which was downloaded from ZINC 15 database. The pharmacophore-bas...
Source: Journal of Molecular Structure - April 11, 2019 Category: Molecular Biology Source Type: research

Effect of Loading and Standbye Time of the Organic Dye N719 on the Photovoltaic Performance of ZnO Based DSSC
Publication date: Available online 10 April 2019Source: Journal of Molecular StructureAuthor(s): Seval Aksoy, Kamuran Gorgun, Yasemin Caglar, Mujdat CaglarAbstractIn this work, ZnO nanopowders were synthesized by microwave assisted hydrothermal method. To measure the photoelectrochemical properties of the obtained ZnO nanopowders, ZnO film was coated on FTO by using doctor blade method and the dye solution consisting N719 was used. For the investigations of structural and morphological properties, X-ray diffraction (XRD) measurements and scanning electron microscopy (SEM) ananlysis were carried out. The optical reflectance...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Metal-organic structures with formate and sulfate anions: Synthesis, crystallographic studies and hydrogen storage by PM7 and ONIOM
Publication date: Available online 10 April 2019Source: Journal of Molecular StructureAuthor(s): Raúl Colorado-Peralta, Rodolfo Peña-Rodríguez, Marco A. Leyva-Ramírez, Angelina Flores-Parra, Mario Sánchez, Irán Hernández-Ahuactzi, Lidia E. Chiñas, Daniel J. Ramírez, José María RiveraAbstractSix coordination complexes: {[H2NMe2][Co(CHO2)3]}n (1), [Co(bpy)(CHO2)2]n (2), [Cu(dmf)(CHO2)2]2 (3), {[H2NMe2][Cu(CHO2)3]}n (4), [H2NMe2]4[Fe4O2(dmf)4(SO4)6] (5) and [Co3(bpy)(SO4)3]n (6) have been efficaciously synthesized using solvothermal techniques and sl...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Application of Silver oxide Nanoparticles for the Treatment of Cancer
Publication date: Available online 10 April 2019Source: Journal of Molecular StructureAuthor(s): Seemab Iqbal, Muhammad Fakhar-e-Alam, Fozia Akbar, M. Shafiq, M. Atif, N. Amin, Muhammad Ismail, Atif Hanif, W. Aslam FarooqAbstractSilver oxide nanoparticles are wonderful material and having great potential towards biomedical applications. Silver oxide nanoparticle were synthesized via Chemical Aqueous method and characterized by applying manifold available techniques. X-ray diffraction (XRD) was used for analyzing structural property of nanoparticle crystals, the morphology of synthesized nanoparticles was studied by scannin...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Spectroscopic characterization of NH4FeP2O7
Publication date: 15 July 2019Source: Journal of Molecular Structure, Volume 1188Author(s): Enrique J. Baran, Beatriz S. Parajón-Costa, Roberto C. MercaderAbstractThe mixed cation diphosphate of composition NH4FeP2O7 has been prepared by heating of adequate mixtures of NH4(H2PO4) and Fe(NO3)3⋅9H2O in concentrated phosphoric acid, and characterized by X-ray powder diffractometry. Its infrared and Raman spectra were recorded and briefly analyzed on the basis of the structural peculiarities of the P2O74− anion and the NH4+ cation, which is demonstrated, do not rotate freely in the lattice. Its 57Fe- Mös...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Mesoporous silica supported amine and amine-copper complex for CO2 adsorption: Detailed reaction mechanism of hydrophilic character and CO2 retention
Publication date: Available online 8 April 2019Source: Journal of Molecular StructureAuthor(s): Bouhadjar Boukoussa, Aboubakr Hakiki, Nabil Bouazizi, Ana-Paola Beltrao-Nunes, Franck Launay, Alain Pailleret, Françoise Pillier, Abdelkader Bengueddach, Rachida Hamacha, Abdelkrim AzzouzAbstractThe mesoporous silica SBA-15 functionalized with various amines was prepared and then doped with copper (Cu++). The modified materials were tested for the retention of CO2 at room temperature using temperature-programmed desorption (CO2-TPD). Several parameters affecting the CO2 retention capacity (CRC) were investigated such as e...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Synthesis, crystal structure, hirshfeld surface analysis, spectroscopic, optical and thermal behavior of new organic-inorganic hybrid material (C7H11N2)2[CrCl2(H2O)4]Cl3·2H2O
Publication date: Available online 8 April 2019Source: Journal of Molecular StructureAuthor(s): Maha Said, Habib BoughzalaAbstract(C7H11N2)2[CrCl2(H2O)4]Cl3·2H2O has been obtained by slow evaporation method at room temperature. The single crystal X–ray diffraction proves that it crystallizes in the P2/c monoclinic space group with a = 8.384(2)Å, b = 7.495(6)Å, c = 21.868(5)Å, β = 98.49(2)°, V = 1359(12)Å3. The structure is built up by (C7H11N2)+ organic cation, an octahedral Cr(III) inorganic cluster [CrCl2(H2O)4], two other free chlorine anions and a water ...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Structural, magnetic and vibrational characterization of the new organic-inorganic hybrid material, (C9H14N)2CoCl4
Publication date: Available online 9 April 2019Source: Journal of Molecular StructureAuthor(s): F. Issaoui, W. Amamou, M. Bekri, F. Zouari, E. Dhahri, M.A. ValenteAbstractA new organic–inorganic hybrid material, bis (N, N-dimethylbenzylammonium) tetrachlorocobaltate (II), (C9H14N)2 CoCl4 was synthesized and analyzed by X-ray diffraction. Magnetization was used to investigate the magnetic properties. The structure was determined at room temperature in the triclinic space group P-1 with the following parameters: a=10.491(5)Å, b =14.207(2)Å, c =16.187(3)Å, α= 87.76(3)°, β=88.436(8)°,...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

The synthesis of monocyclic and bicyclic molecules and their antioxidant properties
Publication date: Available online 9 April 2019Source: Journal of Molecular StructureAuthor(s): Esen Yıldız Bekfelavi, Nermin Şimşek KuşAbstractThe synthesis and antioxidant activity of novel cyclitol, lactone and epoxide derivatives starting from appropriate 1.4-cyclohexadiene are reported in this study. All structures of these products were characterized by 1H NMR, 13C NMR, MS and IR spectroscopy. The antioxidant capacities of some synthesized compounds were studied by using the methods of the scavenging effect on DPPH (2,2-diphenyl-1-picrylhydrazyl) radicals. It is seen that the antioxidant properties of two of the...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Electronic structure, topological analysis and spectroscopic properties of sandwich indenyl complexes of ruthenium: A theoretical study
We present in this work the density functional theory (DFT) calculations of the electronic structure, topological analysis and spectroscopic properties on sandwich indenyl complexes of ruthenium (ŋ5-C9H7) RuL with L= (ŋ5-C9H7) 1 and (ŋ5-C5H5) 2 in the gas phase and in THF, CH2Cl2, MeCN solvents. Our theoretical study has shown that the energetic properties are better in the reduction rather than experimentally achieved oxidation. AIM topology approach confirm the existence of hapticity ŋ3 (RuC bond (Cp2)) in 1 and hapticity ŋ5 (RuC bond (Cp2)) in 2. The electronic delocalization increases in 1 with respect to 2 becaus...
Source: Journal of Molecular Structure - April 10, 2019 Category: Molecular Biology Source Type: research

Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
Publication date: Available online 7 April 2019Source: Journal of Molecular StructureAuthor(s): Zeynep Demircioğlu, Gökhan Kaştaş, Çiğdem Albayrak Kaştaş, René FrankAbstractIn the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV–Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has bee...
Source: Journal of Molecular Structure - April 8, 2019 Category: Molecular Biology Source Type: research

Seven 3D organic salts from 2-(imidazol-1-yl)-1-phenylethanone and acidic components
Publication date: Available online 7 April 2019Source: Journal of Molecular StructureAuthor(s): Weiqiang Xu, Yuan Lu, YeYu Xia, Bin Liu, Shouwen Jin, Bingwei Zhong, Daqi Wang, Ming GuoAbstractCocrystallization of 2-(imidazol-1-yl)-1-phenylethanone with a series of organic acids gave seven crystalline salts with the compositions: 2-(imidazolium-1-yl)-1-phenylethanone trifluoroacetate (1) [(HL)+ · (tfa)-, tfa− = trifluoroacetate], bis(2-(imidazolium-1-yl)-1-phenylethanone) bis(hydrogen fumarate) monohydrate (2) [(HL)22+ · (Hfum)22− · H2O, Hfum = hydrogen fumarate], 2-(imidazolium-1-yl...
Source: Journal of Molecular Structure - April 8, 2019 Category: Molecular Biology Source Type: research

Nano-sized metal(II) hybrids of a tridentate Schiff's base ligand: Synthesis, spectroscopic, molecular modeling and biological studies
Publication date: Available online 7 April 2019Source: Journal of Molecular StructureAuthor(s): Asma A. Alothman, Zainab M. AlmarhoonAbstractThe Schiff's base ligand 1-((2-hydroxybenzylidene)amino)quinolin-2(1H)-one (HL) that formed by condensation reaction of 1-aminoquinolin-2(1H)-one and 2-hydroxybenzaldehyde has been synthesized and characterized using elemental analysis, (1H, 13C and 15N) NMR, mass, and FT-IR as well as UV–Vis spectra. The nano-sized divalent Mn, Co, Ni, Cu, Zn and Hg hybrids of the synthesized Schiff's base ligand was prepared and inspected by various spectroscopic and analytical techniques. Ele...
Source: Journal of Molecular Structure - April 8, 2019 Category: Molecular Biology Source Type: research

Synthesis, Crystal Structure, Hirshfeld Surface Analysis and DNA Binding Studies of 1-((E)-3-(4-bromophenyl)-1-phenylallylidene)-2-(m-tolyl)hydrazine
Publication date: Available online 8 April 2019Source: Journal of Molecular StructureAuthor(s): Rabail Ujan, Nasima Arshad, Aamer Saeed, Pervaiz Ali Channar, Shahid Iqbal Farooqi, Parvez Ali Mahesar, Fayaz Ali Larik, Mahboob Ali Rind, Tuncer Hökelek, Ulrich FlörkeAbstract1-((E)-3-(4-bromophenyl) -1-phenylallylidene)-2-(m-tolyl)hydrazine (4) was synthesized and characterized for structural elucidation by spectroscopy (FT-IR, 1H-NMR, and 13C-NMR) and single crystal X-ray diffraction. In the title compound, the benzene rings A, B, C were oriented at dihedral angles {A/B = 82.92(3)°, A/C = 24.12(3)°and B/C = ...
Source: Journal of Molecular Structure - April 8, 2019 Category: Molecular Biology Source Type: research