[PDF][PDF] Molecular structure, vibrational spectroscopic and HOMO, LUMO studies of 4-nitroaniline by density functional method
E Kavitha, N Sundaraganesan, S Sebastian - 2010 - researchgate.net
Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of
4-nitroaniline (4NA) were carried out by using Density functional theory (DFT/B3LYP/6 …
4-nitroaniline (4NA) were carried out by using Density functional theory (DFT/B3LYP/6 …
Synthesis, spectroscopic, quantum computation, electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking investigation on (E)-1-(2, 5-dichlorothiophen-3-yl)-3 …
S SangeethaMargreat, S Ramalingam… - Chemical Data …, 2021 - Elsevier
Abstract The compound (E)-1-(2, 5-dichlorothiophen-3-yl)-3-(thiophen-2-yl)-2-propen-1-one
(DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1 H and 13 C NMR …
(DClTP) was synthesized and analyzed using FT-IR, FT-Raman and 1 H and 13 C NMR …
The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO–LUMO analysis of …
Quantum chemical calculations of energies, geometrical structure and vibrational
wavenumbers of 4-chloro-3, 5-dinitrobenzoic acid (CDNBA) were carried out by using …
wavenumbers of 4-chloro-3, 5-dinitrobenzoic acid (CDNBA) were carried out by using …
Metal based triazole compounds: Their synthesis, computational, antioxidant, enzyme inhibition and antimicrobial properties
The present research work was aimed to synthesize biologically active Schiff base
compound, 2-{(E)-[(3-{[(Z)-(2-hydroxyphenyl) methylidene] amino}-1H-1, 2, 4-triazol-5-yl) …
compound, 2-{(E)-[(3-{[(Z)-(2-hydroxyphenyl) methylidene] amino}-1H-1, 2, 4-triazol-5-yl) …
Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1, 2-dichloro-4-nitrobenzene based on Hartree–Fock and DFT calculations
M Arivazhagan, S Jeyavijayan - Spectrochimica Acta Part A: Molecular and …, 2011 - Elsevier
The Fourier-transform infrared spectrum of 1, 2-dichloro-4-nitrobenzene (DCNB) was
recorded in the region 4000–400 cm− 1. The Fourier-transform Raman spectrum of DCNB …
recorded in the region 4000–400 cm− 1. The Fourier-transform Raman spectrum of DCNB …
Synthesis, crystal structure, spectral and DFT studies of potent isatin derived metal complexes
The isatin-core in compounds offers exciting perspectives in medicinal and pharmacological
research. The present study reports the successful development of new isatin-core transition …
research. The present study reports the successful development of new isatin-core transition …
Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4′-Nitrobiphenyl by density functional theory
K Govindarasu, E Kavitha - Spectrochimica Acta Part A: Molecular and …, 2014 - Elsevier
In this study, geometrical optimization, spectroscopic analysis, electronic structure and
nuclear magnetic resonance studies of 4-Methoxy-4′-Nitrobiphenyl (abbreviated as 4M4 …
nuclear magnetic resonance studies of 4-Methoxy-4′-Nitrobiphenyl (abbreviated as 4M4 …
FTIR and FTRaman spectra, assignments, ab initio HF and DFT analysis of 4-nitrotoluene
S Ramalingam, S Periandy, M Govindarajan… - … Acta Part A: Molecular …, 2010 - Elsevier
In this work, the experimental and theoretical study on molecular structure and vibrational
spectra of 4-nitrotoluene are studied. The FTIR and FTRaman experimental spectra of the …
spectra of 4-nitrotoluene are studied. The FTIR and FTRaman experimental spectra of the …
Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4 …
P Govindasamy, S Gunasekaran - Journal of Molecular Structure, 2015 - Elsevier
The molecular structural parameters and vibrational frequencies of the fundamental modes
of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide …
of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide …
Molecular structure, vibrational spectra and nonlinear optical properties of 2, 5-dimethylanilinium chloride monohydrate: A density functional theory approach
Abstract Single crystals of 2, 5-dimethylanilinim chloride monohydrate were grown by slow
evaporation at room temperature and were characterized by X-ray powder diffraction study …
evaporation at room temperature and were characterized by X-ray powder diffraction study …