Ara
Toplam kayıt 21, listelenen: 11-20
Crystal and Molecular Structure of 2-(4-Ethoxyphenyl)isoindoline-1,3-dione
(PLEIADES PUBLISHING INC, 2018)
The 2-(4-ethoxyphenyl)isoindoline-1,3-dione has been synthesized and characterized by X-ray single-crystal diffraction. The compound crystallizes in the orthorhombic sp. gr. Pna2(1) with four molecules in the unit cell and ...
Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl)methyl N,N-dimethylcarbamodithioate-1ex
(DE GRUYTER POLAND SP ZOO, 2017)
Hartree-Fock and Density Functional Theory (B3LYP, B3PW91) calculations for the ground state of (3-Oxo-3H-benzo[f]chromen-1-yl) methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters ...
Investigation of antimicrobial activities, DNA interaction, structural and spectroscopic properties of 2-chloro-6-(trifluoromethyl)pyridine
(ELSEVIER SCIENCE BV, 2017)
2-Chloro-6-(trifluoromethyl)pyridine has been characterized by FT-IR, H-1 and C-13 NMR experiment. FT-IR spectra of the molecule has been recorded in the 4000-400 cm(-1) region. The molecular structural parameters and ...
Molecular structure, spectroscopic and DFT studies of 2-(4 ethoxyphenyl) isoindoline-1,3-dione
(Natl Inst Science Communication-Niscair, 2021)
2-(4-Ethoxyphenyl)isoindoline-1,3-dione molecule has been characterized by experimental FT-IR and UV-visible spectroscopic methods. Density factional theory calculations of the molecular structure and vibrational spectra ...
Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations
(Springer, 2021)
Ab initio computations are performed to study the structural, elastic, electronic, and vibrational characteristics of the cubic antiperovskite compound PbNCa3 under pressure up to 50 GPa. By using the generalized gradient ...
The mechanical, dynamical, thermodynamical properties and elastic anisotropies of cubic YbAu compound under pressure
(Elsevier, 2022)
The structural, elastic, vibrational, electronic and thermodynamic properties of thermodynamically important YbAu in B2 structure under pressure have been investigated by performing first principles method using DFT. The ...
A comparative theoretical study of three isomeric benzotriazolylpropanamides
(Natl Inst Science Communication & Policy Research-Niscpr, 2022)
Structural, vibrational and molecular electrostatic potential of the isomeric benzotriazolylpropanamides (2-methyl-3-(1H-benzotriazol-1-yl)propanamide, 2-methyl-3-(2H-benzotriazol-2-yl)propanamide and N,N-dimethyl-3-(1H- ...
Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide
(Int Union Crystallography, 2023)
N-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) ...
Pressure effects on structural, electronic and anisotopic elastic properties of Si doped RuGe compound with different concentrations by first-principles calculations
(Elsevier Science Sa, 2022)
In this study, we have performed first-principles density functional theory (DFT) calculations to investigate pressure and composition effects on the structural, elastic, and electronic properties of silicon doped RuGe ...
Comparative structural, spectroscopic and nonlinear optical analysis of a Schiff base compound with experimental and theoretical methods (HF, B3LYP and WB97X-D)
(Elsevier Gmbh, 2021)
A novel Schiff base compound (E)-N-((2-iodophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized. The structural characterization of Schiff base compound are confirmed by single crystal X-ray, FT-IR, and UV-vis ...