A novel Schiff base 2, 2?-((1E,1?E)-((4-methyl-1, 3-phenylene) bis (benzylidene)) (methylethylidene)) (4-methoxyphenol) (L) was the result of reaction between 4-diaminotoluene and 2-hydroxy-5-methoxy benzaldehyde. The compound characterized using IR, UV-Vis, 1H, 13C NMR techniques. structure ligand determined by X-Ray Diffraction method (XRD). All experimental results were proved explained theo...

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...

Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

Detailed structural and noncovalent interactions in two thiazole derivatives (N-(4-Bromophenyl)-2-(methylthio)thiazole-5-carboxamide Ethyl-5-((4-bromophenyl)carbamoyl)thiazole-4-carboxylate) are investigated by single crystal X-ray diffraction study computational approaches. The structure investigation revealed that various like C-H…O, N-H…O, N-H…N hydrogen bonds Br…Br involved constructing rin...

Thiophene and sulfonamide derivatives serve as biologically active compounds, used for the manufacture of large numbers new drugs. In this study, 11 selected thiophene were computed their geometric parameters, such hyperpolarizability, chemical hardness (ƞ), electronic potential (μ), electrophilicity index (ω), ionization (I), electron affinity (A). addition, FT-IR UV-Vis spectra also simulated...