How Does Boron Is Adsorbed by D-glucamine: A Density Functional Theory Study
In this study, we carried out a molecular scale analysis of boron adsorption by density functional theory (DFT) computations.All 30 species of boron bonding D-glucamine which is an adsorption site model was considered. Moreover, A total of 24 bis-D-glucamine adsorption site including the five- and the six-membered chelate ring was calculated. The value of ΔH and ΔG regarded boron adsorption reaction was obtained by PW6B95-D3ATM/ma-def2-TZVP//PBE0/6-31+G(d,p) level of theory with the SMD solvation energy. Moreover, 11B NMR chemical shift was also computed to compare the experimental results.Our computational res...
Source: Computational and Theoretical Chemistry - January 11, 2019 Category: Chemistry Source Type: research

A theoretical study about reactivity and spectroscopic properties of copper ions toward sulfur-containing species
Publication date: Available online 11 January 2019Source: Computational and Theoretical ChemistryAuthor(s): N.P. De Oliveira, M.G. Cardoso, M.C. Guerreiro, K.J. de AlmeidaAbstractSulfur-containing compounds have a major impact on the negative sensory quality of cachaça and other alcoholic beverages. These sulfide “off-odors” can be often removed by the presence of copper ions – a process that remains poorly understood. The DFT and CCSD(T) calculations were used to evaluate the reactivity of the copper(I) and copper(II) ions toward the volatile H2S, MeHS and EtHS species. The main results indicate t...
Source: Computational and Theoretical Chemistry - January 11, 2019 Category: Chemistry Source Type: research

A quasiclassical trajectory calculation to compute the reaction cross section and thermal rate constant for the cesium exchange reaction 133CsI + 135Cs → 133Cs + I135Cs
Publication date: Available online 11 January 2019Source: Computational and Theoretical ChemistryAuthor(s): Takanori Kobayashi, Leo Matsuoka, Keiichi YokoyamaAbstractTo compute the reaction cross section and the thermal rate constant of the cesium exchange reaction 133CsI + 135Cs → 133Cs + I135Cs in the temperature range 500–1,500 K, we performed a quasiclassical trajectory calculation using a potential energy surface developed from an ab initio calculation at the MP2/def2-QZVPPD level. The state-specific cross sections and their dependences on the initial vibrational and rotational quantum numbers of 133CsI (v ...
Source: Computational and Theoretical Chemistry - January 11, 2019 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 January 2019Source: Computational and Theoretical Chemistry, Volume 1148Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - January 11, 2019 Category: Chemistry Source Type: research

Distributed polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X  = CH2 and O: A fresh view on the effect of positional isomerism
Publication date: 1 February 2019Source: Computational and Theoretical Chemistry, Volume 1149Author(s): Alina A. Tukhbatullina, Edward M. Khamitov, Denis Sh. SabirovAbstractWe have performed a site-specific analysis of the mean polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X  = CH2 and O using the distributed polarizability model. We have found that the contributions from the fullerene core and addends to the molecular polarizability are not the same for different regioisomeric C60X2: the core contribution linearly decreases and the addend contribution linearly increases w...
Source: Computational and Theoretical Chemistry - January 9, 2019 Category: Chemistry Source Type: research

Computational Study of Structural, Vibrational and Electronic Properties of the Highly Symmetric Molecules M4S6 (M= P, As, Sb, Bi)
Publication date: Available online 8 January 2019Source: Computational and Theoretical ChemistryAuthor(s): E. Semidalas, A. ChrissanthopoulosAbstractA systematic computational investigation of the structural, electronic and vibrational properties of the group 15 sulfides M4S6 at Td symmetry was carried out. The performance of DFT and MP2 theoretical methods was assessed compared to the high-level CCSD method. The M-S bond is based on the association between p valence orbitals of M and the 3p of sulfur according to the natural population analysis. Both polarizability and polarizability volume of the cage molecules increase ...
Source: Computational and Theoretical Chemistry - January 9, 2019 Category: Chemistry Source Type: research

Extrapolation Functions for Calculating Stretching Frequencies of Local OH Bonds of Water Molecules
Publication date: Available online 8 January 2019Source: Computational and Theoretical ChemistryAuthor(s): Kiyoung Jeon, Mino YangAbstractComplete basis set (CBS) limit extrapolation of ab initio electronic energies of a water dimer has been performed over a range of OH bond distances. The inverse power, exponential, and stretched exponential functions used as an extrapolation function give different extrapolated electronic energies. Using the extrapolated energies, we calculated the fundamental and the first overtone transition frequencies of the OH bonds of the hydrogen-bond (HB) donor in the dimer. The three extrapolati...
Source: Computational and Theoretical Chemistry - January 9, 2019 Category: Chemistry Source Type: research

The Effect of Electric Fields in Methane Hydrate Growth and Dissociation: A Molecular Dynamics Simulation
Publication date: Available online 4 January 2019Source: Computational and Theoretical ChemistryAuthor(s): Tingting Xu, Xuemei Lang, Shuanshi Fan, Yanhong Wang, Jianbiao ChenAbstractMolecular dynamics simulation was employed to examine the growth and dissociation process of methane hydrate in the presence of static/oscillation electric fields at T=260 K and P =100 bars. The intensity of electric field was in range of 1.0-2.0 v/nm, and the frequency of applied e/m field was in range of 2.45 GHz – 1.0 THz. Electric field would be a factor controlling the hydrate growth and dissociation because the migration of water mo...
Source: Computational and Theoretical Chemistry - January 5, 2019 Category: Chemistry Source Type: research

Pseudospectral method of solution of the Schrödinger equation for the Kratzer and pseudoharmonic potentials with nonclassical polynomials and applications to realistic diatom potentials
Publication date: Available online 4 January 2019Source: Computational and Theoretical ChemistryAuthor(s): Jiayi Bao, Bernie D. ShizgalAbstractThe pseudoharmonic and Kratzer potentials have been extensively employed by numerous workers to model the vibrational states of diatomic molecules. These potentials belong to SUperSYmmetric (SUSY) quantum mechanics and the eigenvalues of the Schrödinger equation are known. The energy eigenvalues of the Schrödinger equation for the pseudoharmonic and Kratzer potentials have been determined with different numerical methods as a benchmark of the numerical schemes. We employ a...
Source: Computational and Theoretical Chemistry - January 5, 2019 Category: Chemistry Source Type: research

Theoretical Study on Adsorption Characteristics and Environmental Effects of Dimetridazole on TiO2 Surface
Publication date: Available online 5 January 2019Source: Computational and Theoretical ChemistryAuthor(s): Hai-Chuan Qin, Qiao-Qiao Qin, Hui Luo, Wei Wei, Liu-Xie Liu, Lai-Cai LiAbstractIn this paper, the adsorption characteristics of dimetridazole on anatase TiO2(101) and (001) crystal surfaces has been studied by using density functional theory. Adsorption structures of dimetridazole on anatase TiO2(101) and (001) crystal surfaces have been optimized under vacuum, water, acidic and alkaline conditions, respectively. The optimum adsorption site, adsorption energy and the electronic structure of the stable adsorption model...
Source: Computational and Theoretical Chemistry - January 5, 2019 Category: Chemistry Source Type: research

Lin@Tetracyanoethylene (n = 1–4) systems: Lithium salt vs lithium electride
Publication date: 1 February 2019Source: Computational and Theoretical Chemistry, Volume 1149Author(s): Navid Salehi, Ladan Edjlali, Esmail Vessally, Ibon Alkorta, Moosa Es'haghiAbstractElectrides are interesting and promising materials with cavity-trapped electrons which can be used as source of electron donor in different systems. Hereby, we have explored the possible formation of electride materials based on tetracyanoethylene (TCNE) backbone at MP2 computational level. This is achieved by systematic addition of up to four Li atoms to TCNE backbone. Our results predict high thermodynamic stability in the Lin@TCNE (n =...
Source: Computational and Theoretical Chemistry - December 31, 2018 Category: Chemistry Source Type: research

Distributed polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X = CH2 and O: A fresh view on the effect of positional isomerism
Publication date: Available online 28 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Alina A. Tukhbatullina, Edward M. Khamitov, Denis Sh. SabirovAbstractWe have performed a site-specific analysis of the mean polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X = CH2 and O using the distributed polarizability model. We have found that the contributions from the fullerene core and addends to the molecular polarizability are not the same for different regioisomeric C60X2: the core contribution linearly decreases and the addend contribution linearly increases with the ...
Source: Computational and Theoretical Chemistry - December 29, 2018 Category: Chemistry Source Type: research

Indirect-to-direct band gap transition and optical properties of metal alloying of Cs2AgMxBr6 (M = Bi, In, Sb): Insights from the first principles
Publication date: 15 January 2019Source: Computational and Theoretical Chemistry, Volume 1148Author(s): Yuqiu Jiao, Sainan Zhang, Zhenqing Yang, Guiwu LuAbstractCs2AgBiBr6 halide double perovskite, which possesses stable light-absorbing and non-toxic properties, have recently been proposed as potential environmentally friendly alternatives to lead-based hybrid halide perovskites. However, its indirect band gap indicates weak oscillation strengths for optical absorption and radiative recombination in the photovoltaic field. In this work, we change the lattice structure of Cs2AgBiBr6 by metal alloying with In and Sb elements...
Source: Computational and Theoretical Chemistry - December 28, 2018 Category: Chemistry Source Type: research

G3(MP2)//B3-SBK: A revision of a composite theory for calculations of thermochemical properties including some non-transition elements beyond the fourth period
Publication date: Available online 24 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Régis Casimiro Leal, Rogério CustodioAbstractThe method referred to as G3(MP2)//B3-SBK corresponds to an upgrade of the combination of the G3(MP2)//B3 theory with a compact effective pseudopotential (CEP), originally referred to as G3(MP2)//B3-CEP. The main modifications are related to: a) the replacement of People style basis functions by the respective 31G basis sets developed by Stevens, Basch and Krauss, b) re-optimization of the CEP-G3MP2large basis set with respect to some experimental data, c) r...
Source: Computational and Theoretical Chemistry - December 25, 2018 Category: Chemistry Source Type: research

Structure, Stability, and Nature of Bonding Between High Energy Water Clusters Confined Inside Cucurbituril: A Computational Study
Publication date: Available online 21 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Natarajan Sathiyamoorthy Venkataramanan, Ambigapathy Suvitha, Ryoji SaharaAbstractThe structure and stability of the high energy water molecules inside the CB7 cavity was studied using the dispersion corrected density functional theory and molecular dynamics. The intermolecular distance between the O and H in the water molecule was found to decrease upon the encapsulation of water molecules inside the cavity, indicating the increase in the stability of water clusters. The computed binding energies were found to be s...
Source: Computational and Theoretical Chemistry - December 21, 2018 Category: Chemistry Source Type: research

Lin@Tetracyanoethylene (n=1-4) systems: Lithium salt vs lithium electride
Publication date: Available online 21 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Navid Salehi, Ladan Edjlali, Esmail Vessally, Ibon Alkorta, Moosa Es'haghiAbstractElectrides are interesting and promising materials with cavity-trapped electrons which can be used as source of electron donor in different systems. Hereby, we have explored the possible formation of electride materials based on tetracyanoethylene (TCNE) backbone at MP2 computational level. This is achieved by systematic addition of up to four Li atoms to TCNE backbone. Our results predict high thermodynamic stability in the Lin@TCNE (...
Source: Computational and Theoretical Chemistry - December 21, 2018 Category: Chemistry Source Type: research

The interaction of proteins with silica surfaces. Part II: Free energies of capped amino acids
Publication date: Available online 19 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Michal Trachta, Ota Bludský, Miroslav RubešAbstractBinding free energies of the fifteen proteinogenic amino acids were investigated for neutral silica surfaces of varying silanol density by means of biased molecular dynamics. A new force field parameterized to reproduce the results of highly accurate ab initio calculations has been employed in atomistic simulations to provide a balanced description of the adsorbate–silica interactions. The calculated free energies increase in the order quartzOH
Source: Computational and Theoretical Chemistry - December 20, 2018 Category: Chemistry Source Type: research

Improvement of Antioxidative Activity of Resveratrol by Calix[4]arene-like Tetramer: A Theoretical Study
Publication date: Available online 17 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Lilin Lu, Zhuhua Ruan, Jiaqi Ni, Jun Chen, Hongfei Shu, Yanqun Wang, Yi LiuAbstractResveratrol is a natural antioxidant in a wide variety of plant species, developing an effective strategy to further improve its antioxidative activity has attracted enormous research attention in recent years. In this work, tetra-(3,5-dihydroxy)styryl-calix[4]arene (TSC, a calix[4]arene-like tetramer of resveratrol) has been theoretically studied at the DFT-BP86/6-311+G(d,p) level of theory. The results demonstrates that TSC has high...
Source: Computational and Theoretical Chemistry - December 17, 2018 Category: Chemistry Source Type: research

Molecular motors with high quantum efficiency and visible-light responsiveness: Meeting two challenges in one design
Publication date: Available online 17 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Jun Wang, Bo DurbeejAbstractThe development of light-driven rotary molecular motors is guided by a number of key goals regarding performance and applicability. While a variety of approaches to achieve high quantum yields for small UV-driven motors have been discovered, such as incorporating a protonated or alkylated nitrogen Schiff base, less progress has been made toward the goal to power molecular motors with nondestructive visible light, which will facilitate their future usage in radiation-sensitive environments...
Source: Computational and Theoretical Chemistry - December 17, 2018 Category: Chemistry Source Type: research

Effects of ionization and proton-transfer on bond length alternation in favored and rare isomers of isocytosine
Publication date: Available online 15 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Ewa D. Raczyńska, Weronika JurasAbstractFor favored and rare prototropic tautomers of isocytosine (iC), geometric consequences of ionization, one-electron loss (iC – e → iC+•) and one-electron gain (iC + e → iC-•), have been studied. Effects of protonation and deprotonation on geometry of neutral isocytosine (iC + H+ → iCH+ and iC – H+ → iC-H-) as well as of its charged radicals (iC-• + H+ → iCH• and (iC+• – H+ → iC-H•) have also been exa...
Source: Computational and Theoretical Chemistry - December 16, 2018 Category: Chemistry Source Type: research

High level ab initio thermochemistry of SF5OOO radical
Publication date: Available online 16 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Jessica Andrea Martínez Bernal, Gilles Pieffet, Vaneza Paola Lorett Velásquez, Cristian Buendía-AtencioAbstractThe molecular structure, vibrational frequencies, and enthalpy of formation of SF5OOO radical have been examined using several functionals such as pure GGA, hybrid GGA, meta-GGA, and “double hybrid” from density functional theory (DFT). The results show the existence of three conformations with symmetries Cs′, Cs and C1 for the SF5OOO radical, each differing in the spa...
Source: Computational and Theoretical Chemistry - December 16, 2018 Category: Chemistry Source Type: research

Anion⋯π interaction in oxoanion-graphene complex using coronene as model system: A DFT study
Publication date: 1 January 2019Source: Computational and Theoretical Chemistry, Volume 1147Author(s): Bapan Saha, Pradip Kr. BhattacharyyaAbstractAdsorption of NO3−, PO43− and ClO4− ions on graphene and doped graphene (B, Al, N, P, Si, BN and 3BN) has been studied using density functional theory considering coronene as graphene model system. The considered oxoanions adsorb preferably on doped coronene, validating the key role of nature of dopant on stability of the complexes. Adsorption of the oxoanions is fairly strong in gas phase and presence of solvent phase decreases the stability of the complexes d...
Source: Computational and Theoretical Chemistry - December 15, 2018 Category: Chemistry Source Type: research

Generalizing energy decomposition analysis to response properties to inform expedited predictive models
We present a generalization of energy decomposition analysis (gEDA) for the analysis of molecular response properties, such as polarizabilities. The gEDA approach analyzes the interplay between molecular moieties in terms of chemically intuitive contributions to the observable response property, such as inter-fragment polarization or charge delocalization. The fragment-localized formulation enables one to develop expedited predictive models of response properties based on single-fragment and fragment-pair contributions. We present numerical tests on thiophene oligomers and demonstrate how to harness gEDA to develop a botto...
Source: Computational and Theoretical Chemistry - December 14, 2018 Category: Chemistry Source Type: research

Indirect-to-Direct Band Gap Transition and Optical Properties of Metal Alloying of Cs2AgMxBr6 (M=Bi, In, Sb): Insights from the First Principles
Publication date: Available online 13 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Yuqiu Jiao, Sainan Zhang, Zhenqing Yang, Guiwu LuAbstractCs2AgBiBr6 halide double perovskite, which possesses stable light-absorbing and non-toxic properties, have recently been proposed as potential environmentally friendly alternatives to lead-based hybrid halide perovskites. However, its indirect band gap indicates weak oscillation strengths for optical absorption and radiative recombination in the photovoltaic field. In this work, we change the lattice structure of Cs2AgBiBr6 by metal alloying with In and Sb ele...
Source: Computational and Theoretical Chemistry - December 13, 2018 Category: Chemistry Source Type: research

Anion∙∙∙π interaction in oxoanion-graphene complex using coronene as model system: A DFT study
Publication date: Available online 11 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Bapan Saha, Pradip Kr. BhattacharyyaAbstractAdsorption of NO3−, PO43− and ClO4− ions on graphene and doped graphene (B, Al, N, P, Si, BN and 3BN) has been studied using density functional theory considering coronene as graphene model system. The considered oxoanions adsorb preferably on doped coronene, validating the key role of nature of dopant on stability of the complexes. Adsorption of the oxoanions is fairly strong in gas phase and presence of solvent phase decreases the stability of the compl...
Source: Computational and Theoretical Chemistry - December 11, 2018 Category: Chemistry Source Type: research

Influence of Charge State and Active Site Structure of Tetrahedral Copper and Silver Clusters on the Methane Activation
Publication date: Available online 11 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Julia.G. Polynskaya, Alexander V. Lebedev, Andrey A. Knizhnik, Alexander S. Sinitsa, Roman V. Smirnov, Boris V. PotapkinAbstractThe process of methane activation on tetrahedral Cu20 and Ag20 clusters was investigated by the density functional theory. In particular, the influence of charge state and structure of clusters on the process of adsorption and dissociation of CH4 molecule was considered. Both neutral and cationic copper clusters were found to promote methane activation better than silver clusters. The study...
Source: Computational and Theoretical Chemistry - December 11, 2018 Category: Chemistry Source Type: research

Influence of stacking on the ground and excited states of 2-aminopyridine
Publication date: Available online 8 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Ashutosh Gupta, Brijesh Kumar Mishra, Narayanasami SathyamurthyAbstractIn the present work, the ground and excited electronic state properties of seven isomers of 2-aminopyridine (2AMP) stacked dimer have been investigated at the estimated CCSD(T)/CBS limit and RI-CC2/def2-TZVP levels of theory, respectively. The interaction energy values for the seven isomers fall in the range of -7.7 to -4.9 kcal/mol. The most stable dimer is stabilized by two weak hydrogen bonds as well as by stacking interaction between the two m...
Source: Computational and Theoretical Chemistry - December 9, 2018 Category: Chemistry Source Type: research

Mechanism study on rhodium(III)-catalyzed CH functionalization of o-vinylphenols with alkynes: Regioselectivity and chemoselectivity
Publication date: 1 January 2019Source: Computational and Theoretical Chemistry, Volume 1147Author(s): Lusheng Chen, Xue Zhao, Fang Huang, Jianbiao Liu, Chuanzhi Sun, Dezhan ChenAbstractThe mechanism of rhodium(III)-catalyzed CH functionalization of o-vinylphenols (1a) with alkynes has been investigated with DFT calculations. The results suggest the whole reaction is comprised with four stages: (I) OH deprotonation, (II) CH activation induced by Rh(III) catalyst interacting with o-vinylphenols, (III) alkyne coordination and (IV) regeneration of Rh(III) catalyst. The CH activation step proceeds under the concerted metalatio...
Source: Computational and Theoretical Chemistry - December 9, 2018 Category: Chemistry Source Type: research

Mechanism study on rhodium(III)-catalyzed C-H functionalization of o-vinylphenols with alkynes: regioselectivity and chemoselectivity
Publication date: Available online 6 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Lusheng Chen, Xue Zhao, Fang Huang, Jianbiao Liu, Chuanzhi Sun, Dezhan ChenAbstractThe mechanism of rhodium(III)-catalyzed C-H functionalization of o-vinylphenols (1a) with alkynes has been investigated with DFT calculations. The results suggest the whole reaction is comprised with four stages: (I) O-H deprotonation, (II) C-H activation induced by Rh(III) catalyst interacting with o-vinylphenols, (III) alkyne coordination and (IV) regeneration of Rh(III) catalyst. The C-H activation step proceeds under the concerted ...
Source: Computational and Theoretical Chemistry - December 7, 2018 Category: Chemistry Source Type: research

Computational Thermochemistry of Oxatriquinane and its Analogues
Publication date: Available online 4 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Igor NovakAbstractThe standard gas phase enthalpies of formation, electron affinities, first ionization energies and partial atomic charges for oxatriquinane and some of its isoelectronic tricyclic analogues have been calculated using high-level, ab initio methods: G4, OVGF and CCSD. G4 method has been used to obtain thermochemical data, while OVGF and CCSD methods were used to calculate vertical ionization energies and electron affinities. We suggest that several unknown oxatriquinane analogues are synthetically acc...
Source: Computational and Theoretical Chemistry - December 5, 2018 Category: Chemistry Source Type: research

Structural, Electronic and Optical Properties of Furan Based Materials at Bulk Level for Photovoltaic Applications: A First-Principles Study
Publication date: Available online 2 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Aijaz Rasool Chaudhry, Bakhtiar Ul Haq, Shabbir Muhammad, A. Laref, Ahmad Irfan, H. AlgarniAbstractThe low cost, highly stable and earth abundant furan-based small molecules have been recognized to be prospective and innovative organic semiconductor materials (OSMs) for optoelectronic applications. In this article, we explore various optoelectronic properties of conjugated isomers containing bifuran (TFFT) and bithiophene (FTTF) by employing the density functional theory (DFT) based ultrasoft pseudopotential approach...
Source: Computational and Theoretical Chemistry - December 2, 2018 Category: Chemistry Source Type: research

Molecular Dynamics of The Interaction of L-Tryptophan with Polypyrrole oligomers
Publication date: Available online 30 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Maribel Holguín, Oscar E. Rojas Álvarez, Cesar Alberto Arizabaleta, Walter TorresAbstractThere is a current interest in the fabrication of electrochemical sensors based on conducting polymers, such as polypyrrole, (Py)n, for the highly selective sensing of amino acids. for instance, tryptophan, Trp. When (Py)n and other polymers grow in the presence of a target analyte, the material develops cavities that are complementary in size and shape to the analyte. These materials, called molecularly imprinted ...
Source: Computational and Theoretical Chemistry - December 1, 2018 Category: Chemistry Source Type: research

Methanol Directing the Dual Reactivity of 1,3-Dien-5-ynes under Gold(I) Catalysis: A Computational Study.
Publication date: Available online 30 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Marta Marín-Luna, Iria Bolaño, Carlos Silva López, Olalla Nieto FazaAbstractThe presence of methanol on gold(I)-mediated cycloisomerizations of substituted 1,3-dien-5-ynes provokes the formation of 5-alkoxycyclopentadiene rather than a substituted benzene, which is the isolated product in absence of the alcohol substrate. Calculations indicate that both mechanistic routes start with a 5-endo-dig cyclization of the initial activated-dienyne leading to a bicyclic substrate. This common intermediat...
Source: Computational and Theoretical Chemistry - December 1, 2018 Category: Chemistry Source Type: research

Tetrel bonding on graphene
Publication date: Available online 30 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Yu Zhang, Weizhou Wang, Yi-Bo WangAbstractMany experimental detections and theoretical calculations have shown that the small molecules CO2, N2, CO, H2O and NH3 can be adsorbed on the graphene-family nanomaterials. The molecule CO2 can form tetrel bonds with N2, CO, H2O and NH3, respectively. Hence, it is significant to study the adsorption behavior of the tetrel bonding on graphene. In this work, the van der Waals-corrected density functional theory calculations have been carried out to study the adsorption behavio...
Source: Computational and Theoretical Chemistry - December 1, 2018 Category: Chemistry Source Type: research

Quantum dynamics calculation of the annihilation spectrum for positron–proline scattering
Publication date: Available online 1 December 2018Source: Computational and Theoretical ChemistryAuthor(s): Yutaro Sugiura, Kento Suzuki, Shoichi Koido, Toshiyuki Takayanagi, Yukiumi Kita, Masanori TachikawaAbstractThe annihilation spectrum for positron scattering by the amino acid proline was calculated using local complex potential theory combined with the time-dependent quantum wave packet method. Two nuclear degrees of freedom associated with the motion of the carboxyl group proton were considered in the dynamics. The positronic potential energy surface and positron–electron contact densities were calculated usin...
Source: Computational and Theoretical Chemistry - December 1, 2018 Category: Chemistry Source Type: research

Structures and conformational dynamics of trans- and cis-crotonaldehydes in excited electronic states: A quantum-chemical study
Publication date: Available online 28 November 2018Source: Computational and Theoretical ChemistryAuthor(s): O.S. Bokaeva, V.A. Bataev, I.A. GodunovAbstractFor trans- and cis-crotonaldehydes CH3–CH=CH–CHO in the triplet and singlet lowest excited electronic states of n,π* and π,π* types, the geometries of conformers, conformer energy differences, and conformational dynamics have been addressed using ab initio multi-reference techniques (CASSCF and CASPT2). The conformers of investigated molecules under study have been shown to possess a symmetry plane in 1,3(n,π*) states and to be significantly non-...
Source: Computational and Theoretical Chemistry - November 30, 2018 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 December 2018Source: Computational and Theoretical Chemistry, Volume 1146Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 26, 2018 Category: Chemistry Source Type: research

Thermochemical parameters of chlorinated compounds of pyridine
Publication date: Available online 19 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Ibrahim A.M. Saraireh, Mohammednoor Altarawneh, Mansour H. AlmatarnehAbstractThermochemical and geometrical parameters of all chlorinated compounds of pyridine were calculated with the CBS-QB3 composite method. Standard entropies, standard Gibbs free energies of formation, standard enthalpies of formation, and heat capacities were computed and compared with their corresponding available experimental data. Our calculated enthalpy values agree well with a rather limited corresponding experimental data. Adjacent chlori...
Source: Computational and Theoretical Chemistry - November 21, 2018 Category: Chemistry Source Type: research

A Theoretical Investigation on the Aminolysis of Pyromellitic and 1,4,5,8-Naphthalenetetracarboxylic Dianhydrides
Publication date: Available online 20 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Felipe S.S. Schneider, Jeffry Setiadi, Maria Isabel Felisberti, Pedro A.M. Vazquez, Thiago Ferreira da Conceição, Germano Heinzelmann, Giovanni Finoto CaramoriAbstractAniline aminolysis reaction of pyromellitic (PMDA) and 1,4,5,8-naphthalenetetracarboxylic (NTDA) dianhydrides is investigated by means of density functional theory (BP86-D3(BJ)/def2-TZVP). The concerted mechanism is shown to be more favorable for both substrates, in comparison to the stepwise one, with the aminolysis of PMDA presenting lo...
Source: Computational and Theoretical Chemistry - November 21, 2018 Category: Chemistry Source Type: research

Theoretical study on the isomerization process of retinal in gas and aqueous phase
Publication date: Available online 16 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Zhan Chen, Hongwei Chen, Di Hou, Yijie Ren, Haomiao Zhu, Li LiAbstractB3LYP/6-311++G(d,p) level of theory was carried out to explain the isomerization process of retinal stereoisomer based on the structural and molecular properties in gas phase and implicit aqueous environment. Frequency calculations on the fully optimized molecular geometries of the retinal isomers confirmed them to be true minima. The relative energies, dipole moments, bond orders, theoretically predicted vibrational frequencies, and HOMO–LU...
Source: Computational and Theoretical Chemistry - November 17, 2018 Category: Chemistry Source Type: research

Editorial Board
Publication date: 1 December 2018Source: Computational and Theoretical Chemistry, Volume 1145Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 16, 2018 Category: Chemistry Source Type: research

Comparison and Convergence of Optical Absorption Spectra of Noble Metal Nanoparticles Computed using Linear-Response and Real-Time Time-Dependent Density Functional Theories
Publication date: Available online 12 November 2018Source: Computational and Theoretical ChemistryAuthor(s): K.L. Dimuthu, M. Weerawardene, Christine M. AikensAbstractThe real-time time-dependent density functional theory (RT-TDDFT) is rapidly gaining prominence as an alternative approach to capture optical properties of molecular systems, which warrants the necessity to benchmark the traditional linear response (LR) method and the RT approach. We calculate the absorption spectra of noble metal nanoparticles with a variety of sizes and shapes to demonstrate the consistency of the two methods over a broad range of energy. T...
Source: Computational and Theoretical Chemistry - November 14, 2018 Category: Chemistry Source Type: research

The mechanism of pyrolysis of 2-azidoethanol: A theoretical study
Publication date: Available online 12 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Benni Du, Weichao ZhangAbstractThe mechanism of thermal decomposition of 2-azidoethanol has been studied theoretically at a high and reliable level of theory (viz., CCSD(T)/aug-cc-pVTZ //MP2(full)/6-311++G(d,p)+0.95×ZPE). The primary gas-phase decomposition channels of 2-azidoethanol have been put forward as follows: N2 elimination from 2-azidoethanol leads to two imine intermediates CH2=NCH2OH and CH2OHCH=NH, followed by dissociation into the final products HCHO, CH2=NH, HCN, N2 and H2. The calculated results...
Source: Computational and Theoretical Chemistry - November 12, 2018 Category: Chemistry Source Type: research

Heterolytic NH bond activation of ammonia by dinuclear [{M(μ-OMe)}2] complexes (M = Sc – V and Mn – Ni): A theoretical investigation
Publication date: 1 December 2018Source: Computational and Theoretical Chemistry, Volume 1145Author(s): Subhadip Ghosh, Paramita Banerjee, Prasanta K. NandiAbstractIn this present work, a computational study using B3LYP functional and 6-31+G(d,p) basis set has been performed to explore the detailed mechanism of the reaction between the complex [{M(μ-OMe)}2] and ammonia molecule leading to the formation of [{M(μ-NH2)}2] and methanol. The reaction involves the hydrogen transfer from NH3 molecule through the heterolytic NH bond cleavage. A number of 3d transition metals have been considered for this purpose. The prefere...
Source: Computational and Theoretical Chemistry - November 12, 2018 Category: Chemistry Source Type: research

Gas-phase Activation of Methane with PtOH+
Publication date: Available online 9 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Shaoli Liu, Jianbo Cheng, Qingzhong Li, Wenzuo LiAbstractBased on the density functional theory (DFT) level, the thermal reaction of PtOH+ with methane has been investigated theoretically using the empirically parametrized hybrid functional B3LYP. The favorable path for the reaction of PtOH+ + CH4 is the channel of the elimination of H2O. The overall reaction is exothermic by 16.5 kcal/mol. The NBO analysis demonstrated that the ligand effect resulting in the electronic occupies in the quasi-restricted orbitals and a...
Source: Computational and Theoretical Chemistry - November 9, 2018 Category: Chemistry Source Type: research

Heterolytic N-H bond activation of ammonia by dinuclear [{M(μ-OMe)}2] complexes (M = Sc - V and Mn - Ni) : A theoretical investigation
Publication date: Available online 7 November 2018Source: Computational and Theoretical ChemistryAuthor(s): Subhadip Ghosh, Paramita Banerjee, Prasanta K. NandiAbstractIn this present work, a computational study using B3LYP functional and 6-31+G(d,p) basis set has been performed to explore the detailed mechanism of the reaction between the complex [{M(μ-OMe)}2] and ammonia molecule leading to the formation of [{M(μ-NH2)}2] and methanol. The reaction involves the hydrogen transfer from NH3 molecule through the heterolytic N-H bond cleavage. A number of 3d transition metals have been considered for this purpose. The pr...
Source: Computational and Theoretical Chemistry - November 8, 2018 Category: Chemistry Source Type: research

Complexation of Ca2+ cation by the lateral chain of Paclitaxel (N-Benzoyl-ß-phenylisoserine): a theoretical study
This study is devoted to give new insights to rationally design new synthetic drugs.Graphical abstract (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 6, 2018 Category: Chemistry Source Type: research

Adsorption of CO2 on sodium iodide (NaI)n (n ≤ 10) clusters: A density functional theory investigation
Publication date: 1 December 2018Source: Computational and Theoretical Chemistry, Volume 1145Author(s): Mohammad Taqi Jafari-Chermahini, Hossein TavakolAbstractDensity functional theory (DFT) computations were carried out to investigate structural, energetic, and electronic properties of CO2 adsorbed on neutral sodium iodide clusters ((NaI)n, n = 1–10). For this purpose, the geometry of each cluster was optimized based on electrostatic guidelines to generate initial structures that interact with CO2 molecules. In this line, various structures of CO2-cluster complexes were investigated. Interaction energies, equil...
Source: Computational and Theoretical Chemistry - November 3, 2018 Category: Chemistry Source Type: research

Editorial Board
Publication date: 15 November 2018Source: Computational and Theoretical Chemistry, Volume 1144Author(s): (Source: Computational and Theoretical Chemistry)
Source: Computational and Theoretical Chemistry - November 1, 2018 Category: Chemistry Source Type: research

An ab initio study and the corresponded instructing improvement of the multicomponent reaction consisted of acetone, aniline and 4-hydrocoumarine
Publication date: Available online 31 October 2018Source: Computational and Theoretical ChemistryAuthor(s): Guoxun Zhu, Dongting Huang, Wenyan Cao, Huacan Song, Ao YouAbstractMulti-component reaction (MCR) is a powerful, versatile and step-economical approach in organic synthesis due to reducing reaction steps and simplifying operation. An ab initio study was carried out on the MCR of acetone, aniline and 4-hydro-coumarine, including wave function analysis of the reactant complexes, intermediates, and reaction mechanism. Meantime, the effect of the solvent and noncovalent interaction on the reaction was also discussed. The...
Source: Computational and Theoretical Chemistry - October 31, 2018 Category: Chemistry Source Type: research