A5028372384- Nonlinear Optical Materials Research
- Fullerene Chemistry and Applications
- Boron and Carbon Nanomaterials Research
- Nonlinear Optical Materials Studies
- Free Radicals and Antioxidants
- Multicomponent Synthesis of Heterocycles
- Molecular Spectroscopy and Structure
- Synthesis and Properties of Aromatic Compounds
- Inorganic and Organometallic Chemistry
- Synthesis and biological activity
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Photochemistry and Electron Transfer Studies
- Chemical Reaction Mechanisms
- Photochromic and Fluorescence Chemistry
- Polymer Nanocomposite Synthesis and Irradiation
- Graphene research and applications
- Carbon Nanotubes in Composites
- Organic Chemistry Cycloaddition Reactions
- Advanced Chemical Physics Studies
- Synthesis and Characterization of Heterocyclic Compounds
- Various Chemistry Research Topics
- Boron Compounds in Chemistry
- Conducting polymers and applications
- Computational Drug Discovery Methods
- Advanced Physical and Chemical Molecular Interactions
Islamic Azad University of Zanjan
2012-2023
University of Zanjan
2021
Islamic Azad University, Tehran
2013
Islamic Azad University, Science and Research Branch
2009-2010
Islamic Azad University, Ahvaz Branch
2010
Islamic Azad University, Arak
2010
In the present work, for first time quantum calculations of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate are evaluated using HF and B3LYP methods with 6-311++G** basis set. The geometry title compound was optimized by B3LYP/6-311++G** level theory. theoretical 1H 13C NMR chemical shift values calculated compared experimental results. computed data in good agreement data. Frontier molecular orbitals (FMOs), electrostatic potential (MEP), energy gap between HOMO LUMO,...
The new derivatives of S-aryl (trichloroacetyl) carbamothioate were prepared from a two-component reaction 2-naphthalenethiol or thiophenol and trichloroacetyl isocyanate in CH2Cl2 at room temperature high yields. was simple efficient procedure with yield available stating materials short time for the synthesis these compounds that no side reactions observed. structures products confirmed by IR, 1H NMR, 13C NMR spectroscopy, elemental analysis. Quantum theoretical calculations three (3a, 3b...
Contrary to the published conclusions in literature concerning origin of generalized anomeric relationships open-chain nonplanar systems, its has remained an open question. In order explore we assessed roles and contributions effective factors on conformational properties methyl propargyl ether (1), sulfide (2), selenide (3) by means G3MP2, CCSD(T), MP2, LC-ωPBE, B3LYP methods natural bond orbital (NBO) interpretations. We examined hyperconjugative interactions preferences compounds 1-3...
For the first time in present study, we studied adsorption effect of Solriamfetol (SOF) on electronic and optical properties B<sub>12</sub>N<sub>12</sub> fullerene using density functional theory (DFT) time-dependent (TD-DFT) calculations with M062X/6- 311++G(d,p) level solvent water. The calculated energies SOF drug were computed at T= 298.15 K M062X functional. UV/Vis absorption spectra investigated for study significant changes interactions between B12N12...
In the present work, at first, DFT calculations were carried out to study molecular structure of tenofovir B3LYP/MidiX level theory and in water as solvent. The HOMO/LUMO orbitals, excitation energies oscillator strengths investigated drug also calculated presented. NBO analysis was performed illustrate intramolecular rehybridization electron density delocalization. following, a docking for screening effective available which may act an efficient inhibitor SARS-CoV-2 Mpro. binding energy...
2-Methoxytetrahydropyran (1), -thiopyran (2) and -selenopyran (3) have been chosen as model compounds to investigate the origin of anomeric effect (AE). The impacts hyperconjugation, electrostatic steric interactions on conformational preferences 1–3 analysed by means complete basis set-4, hybrid-density functional theory (B3LYP/6-311+G**) based methods natural bond orbital (NBO) interpretation. Both levels showed that axial conformations are more stable than their equatorial conformations....
In this investigation, the interaction of Calixarene with amino acid (alanine) double-walled carbon nanotubes (DWNTs) are examined, OPLS, Amber and MM+ force field in molecular mechanic (MM) method. The calculations achieved by methods Monte Carlo simulation different temperatures. were carried out using HyperChem professional release 7.01 package program. We investigate effects gas phase (ϵ = 1) various solvent media dielectric constants water 78.39), DMSO 46.8), methanol 32.63), ethanol...
Abstract The impacts of the generalized anomeric effect (GAE) and gauche (GE) associated with donor–acceptor electron delocalizations dipole–dipole interactions on conformational properties 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5), 2-bromocyclohexanone oxime (6) have been studied by means hybrid density functional theory (B3LYP/6–311+G**) ab initio molecular orbital (HF/6–311+G**)-based methods natural bond (NBO) interpretation. Both used showed...