Comparison of spectroscopic, structural, and molecular docking studies of 5-nitro-2-fluoroaniline and 2-nitro-5-fluoroaniline: An attempt on fluoroaniline isomers
AR Kumar, S Selvaraj, P Anthoniammal… - Journal of Fluorine …, 2023 - Elsevier
Abstract Density Functional Theory (DFT) and Hartree-Fock (HF) approaches were used to
study the spectroscopic, pharmacological and other molecular properties of structural …
study the spectroscopic, pharmacological and other molecular properties of structural …
DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
Abstract Adsorption of 2, 4, 6-tribromoaniline (BA), 2, 4, 6-trifluoroaniline (FA) and 2, 4, 6-
trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was …
trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was …
A combined spectroscopic and quantum chemical approach to study the molecular interaction between anti-inflammatory drug Hydrocortisone and amino acid L …
J Saikia, TG Devi, T Karlo - Journal of Molecular Structure, 2023 - Elsevier
The work presented in the manuscript addresses the molecular interaction of Hydrocortisone
with l-Phenylalanine accomplished by density functional theory (B3LYP/6–311 G (d, p)), and …
with l-Phenylalanine accomplished by density functional theory (B3LYP/6–311 G (d, p)), and …
Quantum chemical characterization of N-(2-hydroxybenzylidene) acetohydrazide (HBAH): A detailed vibrational and NLO analysis
The molecular modeling of N-(2-hydroxybenzylidene) acetohydrazide (HBAH) was carried
out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The …
out using B3LYP, CAMB3LYP and PBE1PBE levels of density functional theory (DFT). The …
Theoretical investigation of 5-(2-Acetoxyethyl)-6-methylpyrimidin-2, 4-dione: Conformational study, NBO and NLO analysis, molecular structure and NMR spectra
Structural and conformational, natural bond orbital (NBO) and nonlinear optical (NLO)
analysis was performed, and 1H and 13C NMR chemical shifts values of 5-(2-Acetoxyethyl) …
analysis was performed, and 1H and 13C NMR chemical shifts values of 5-(2-Acetoxyethyl) …
DFT computations and spectroscopic analysis of a pesticide: Chlorothalonil
DA Dhas, IH Joe, SDD Roy, TH Freeda - Spectrochimica Acta Part A …, 2010 - Elsevier
NIR FT-Raman and IR spectra of the biologically active molecule, chlorothalonil have been
recorded and analyzed. The molecular geometry and vibrational wavenumbers of the title …
recorded and analyzed. The molecular geometry and vibrational wavenumbers of the title …
A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes
H Gökce, S Bahçeli - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
The molecular geometry, vibrational frequencies, 1H and 13C NMR chemical shifts, UV–vis
spectra, HOMO–LUMO analyses, molecular elektrostatic potantials (MEPs), thermodinamic …
spectra, HOMO–LUMO analyses, molecular elektrostatic potantials (MEPs), thermodinamic …
Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2, 4-dichloro-6 …
The optimized geometry, 1 H and 13 C NMR chemical shifts, conformational and natural
bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken …
bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken …
Effects of donor–acceptor groups on the structural and electronic properties of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1, 2-dihydropyridine-3-carbonitrile
Quantum chemical calculations on the geometric parameters, harmonic vibrational
wavenumbers and 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts values …
wavenumbers and 1 H and 13 C nuclear magnetic resonance (NMR) chemical shifts values …
Theoretical anharmonic Raman and infrared spectra with vibrational assignments for monofluoroaniline isomers
P Wojciechowski, K Helios, D Michalska - Vibrational Spectroscopy, 2011 - Elsevier
The ortho-meta-, and para-fluoro substituted anilines are prototype molecules for
investigation of the interactions of both the amino group and the fluorine atom with the …
investigation of the interactions of both the amino group and the fluorine atom with the …