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Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations.
The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initioExpand
Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations.
TLDR
The theoretical optimized geometric parameters and vibrational frequencies of 4-chloro-3-nitrobenzonitrile were compared with the corresponding experimental data, and they were seen to be in a good agreement with each other. Expand
FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach.
TLDR
The theoretical optimized geometric parameters and vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent have been found to be in good agreement with the corresponding experimental data and results in the literature. Expand
Experimental and computational study on molecular structure and vibrational analysis of a modified biomolecule: 5-bromo-2'-deoxyuridine.
TLDR
The highest occupied Molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies were found and they were seen to be in a good agreement with the each other. Expand
Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate.
TLDR
From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies. Expand
Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IRExpand
Experimental (FT-IR, NMR and UV) and theoretical (M06-2X and DFT) investigation, and frequency estimation analyses on (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile.
TLDR
The spectroscopic properties of (E)-3-(4-bromo-5-methylthiophen-2-yl)acrylonitrile have been investigated by FT-IR, UV, (1)H and (13)C NMR techniques and the highest occupied molecular orbital (HOMO) and the lowest unoccupied Molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted. Expand
Ab initio Hartree-Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine.
TLDR
The comparison of the experimental and calculated spectra of the molecules have shown that they exist in two conformations with the two OH bond angles respective to the CO bond in the ground state and their energy curves having two minimums have been drawn. Expand
Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate.
TLDR
The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital [LUMO] energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations. Expand
The biomolecule, 2-[(2-methoxyl)sulfanyl]-4-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: FT-IR, Laser-Raman spectra and DFT.
TLDR
The theoretical optimized geometric parameters and vibrational frequencies of a newly synthesized potential chemotherapeutic agent have been found to be in good agreement with the corresponding experimental data, and with the results in the literature. Expand
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