Journal ArticleDOI
Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory
TLDR
Density functional theory has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands and the oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2014-09-15. It has received 17 citations till now. The article focuses on the topics: Ionization energy & Natural bond orbital.read more
Citations
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Molecular structure, FT IR, NMR, UV, NBO and HOMO-LUMO of 1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile by DFT/B3LYP and PBEPBE methods with LanL2DZ and 6-311++G(d,2p) basis sets.
TL;DR: Structural and molecular properties of antidepressants 1-(3-(dimethylamino)propyl)-1,3-dihydroisobenzofuran-5-carbonitrile were examined using quantum mechanics of Density Functional Theory methods and the experimental spectrum of this material was taken to determine the functional groups.
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Molecular structure, X-ray crystallography, spectroscopic characterization, solvent effect, NLO, NBO, FMO analysis of [Cu(bpabza)] complexe
TL;DR: In this paper, the structure of tetradentate carboxamide ligand and the resulting complex were drawn using Chembio Draw Ultra software and powerful Gaussian 09 software, computational methods of Density Functional Theory (DFT), B3LYP and MPW1PW91 methods with LanL2DZ basis set were used to study the structure and to examine the bond length and the bond angle and these values were compared with experimental values.
Journal ArticleDOI
Synthesis, structural characterization and theoretical studies of a new Schiff base 4-(((3-(tert-Butyl)-(1-phenyl)pyrazol-5-yl) imino)methyl)phenol
Fernando Cuenú,Jennifer Londoño-Salazar,John Eduard Torres,Rodrigo Abonia,Richard F. D'Vries +4 more
TL;DR: In this article, a 4-(((3-( tert -Butyl)-(1-phenyl)pyrazol-5-yl)imino)methylphenol (4-OHFPz) was synthesized and characterized by FT-IR, MS, NMR, and single-crystal X-ray diffraction.
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Experimental and theoretical studies of (FT-IR, FT-Raman, UV–Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one
P. Govindasamy,S. Gunasekaran +1 more
TL;DR: The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis andThermodynamic properties of 4MNBO at different temperature have been calculated and molecular electrostatic potential surface (MESP) and Frontier molecular orbital's (FMO's) analysis were investigated using theoretical calculations.
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Synthesis, spectroscopic (UV–vis, FT-IR and NMR), solubility in various solvents, X–ray, NBO, NLO and FMO analysis of (L1) and [(L1)PdCl2] complex: A comprehensive experimental and computational study
TL;DR: In this article, the complete structural and vibrational analysis of the bis[4,3-dimethylbut-1-ynyl)-pyrazol-1yl]-methane ligand (L1) and [(L 1)PdCl2] complex were carried out by density functional theory (DFT/B3LYP and WB97XD) methods with DGDZVP basis set.
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.
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Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
TL;DR: The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.