Konu "Density functional theory" için listeleme
Toplam kayıt 14, listelenen: 1-14
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Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine
(ELSEVIER SCIENCE BV, 2013)The Schiff base compound (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl] methanimine has been synthesized and characterized by IR, UV-Vis, and X-ray single-crystal determination. The molecular geometry from X-ray ... -
Crystal structure, spectroscopic investigations and density functional studies of 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The triazol compound 4-(4-methoxyphenethyl)-5-benzyl-2H-1,2,4-triazol-3(4H)-one monohydrate (I) has been synthesized and characterized by H-1 NMR, C-13 NMR. IR, and X-ray single-crystal determination. The molecular geometry, ... -
Density functional modelling studies on N-2-Methoxyphenyl-2-oxo-5-nitro-1-benzylidenemethylamine
(ELSEVIER SCIENCE BV, 2010)Density functional calculations of the structure, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound of N-2-Methoxyphenyl-2-oxo-5-ni ... -
DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one
(ELSEVIER SCIENCE BV, 2011)Density functional calculations of the structure, atomic charges, molecular electrostatic potential and thermodynamic functions have been performed at B3LYP/6-31G(d) level of theory for the title compound 4-(2,3-Dihydrox ... -
Experimental and computational studies of bis[bis(2-furyl)glyoximato]nickel(II)
(TAYLOR & FRANCIS LTD, 2012)Bis[bis(2-furyl)glyoximato]nickel(II) has been synthesized and characterized by infrared (IR), H-1-NMR, C-13-NMR, and UV-Vis spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The new complex crystallizes ... -
First principles studies of hydrogen sulfide adsorption and dissociation on NiAl(110)-(2x2)
(NATL INST OPTOELECTRONICS, 2013)The molecular and dissociative adsorption of H2S molecule on NiAl(110) surface is examined using density functional theory (DFT). We have considered the five possible adsorption sites given in Fig.1. We have found that the ... -
Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: A DFT computational study
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The experimental and theoretical vibrational spectra of Bis(melaminium) terephthalate dihydrate were studied. The Fourier transform infrared (FT-IR) spectra of the Bis(melaminium) terephthalate dihydrate and its deuterated ... -
Molecular structure, spectroscopic and density functional studies on 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol
(Elsevier GmbH, 2019)The characterization of 2-{[(5-nitrothiophen-2-yl)methylidene]amino}phenol Schiff base was performed by FTIR and UV–vis spectroscopic techniques. Theoretical computations of the molecular structure and frequencies of ... -
Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II)
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The molecular geometry and vibrational frequencies of bis[2-hydroxy-kappa O-N-(2-pyridyl)-1-naphthaldiminato-kappa N]zinc(II) in the ground state have been calculated by using the Hartree-Fock (HF) and density functional ... -
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 ... -
Quantum-chemical, spectroscopic and X-ray diffraction studies of (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol
(PERGAMON-ELSEVIER SCIENCE LTD, 2012)The Schiff base compound (E)-2-[(2-Bromophenyl)iminomethyl]-4-trifluoromethoxyphenol has been synthesised and characterised by IR, UV-vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination ... -
Synthesis, crystal structure, spectroscopic characterization and DFT studies of bis[(1Z,2E)-N-(2,6-diethylpheny1)-N'-hydroxy-2(hydroxyimino)acetimidamidato]nickel(II)
(ELSEVIER SCIENCE SA, 2017)Bis[(1Z,2E)-N-(2,6-diethylpheny1)-N'-hydroxy-2-(hydroxyimino)acetimidamidato]nickel(II) was synthesized and characterized by IR, UV Vis, and X-ray diffraction technique. The molecular geometry and vibrational wavenumbers ... -
Synthesis, structural characterization and comparison of experimental and theoretical results by DFT level of molecular structure of 4-(4-methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)4-(4-Methoxyphenethyl)-3,5-dimethyl-4H-1,2,4-triazole (3) was synthesized from the reaction of ethyl N'-acetylacetohydrazonate (1) with 2-(4-methoxyphenyl)ethanamine (2). The structure of the title compound 3 has been ... -
A theoretical and experimental study on isonitrosoacetophenone nicotinoyl hydrazone: Crystal structure, spectroscopic properties, NBO, NPA and NLMO analyses and the investigation of interaction with some transition metals
(ELSEVIER SCIENCE BV, 2018)A new hydrazone oxime compound, isonitrosoacetophenone nicotinoyl hydrazone (inapNH(2)), was synthesized and characterized by spectroscopic techniques (MIR, H-1-NMR and C-13-NMR) and single crystal X-ray diffraction. The ...