Spectroscopic Investigations of Some Benzaldehyde Compounds using Quantum Computational Calculations
UniversityNehru Memorial College
Year2022
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Scholarly Publications
Investigations of absorption and magnetic resonance spectroscopies, molecular docking studies and quantum chemical calculations of 3-Hydroxy-4-methoxybenzaldehyde
Vibrational spectroscopic (FTIR and FT Raman) studies, first order hyperpolarizabilities and HOMO, LUMO analysis of p-toluenesulfonyl isocyanate using ab initio HF and DFT methods
Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods
Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations
Tautomeric purine forms of 2-amino-6-chloropurine (N9H 10 and N7H10): Structures, vibrational assignments, NBO analysis, hyperpolarizability, HOMO-LUMO study using B3 based density functional calculations
Molecular structures, FT-IR and FT-Raman spectra, NBO analysis, NLO properties, reactive sites and quantum chemical calculations of keto-enol tautomerism (2-amino-4-pyrimidinol and 2-amino-pyrimidine-4(1H)-one)
Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis and thermodynamic properties of 2′,4′-difluoroacetophenone by HF and DFT calculations
Spectroscopic (FT-IR, FT-Raman and UV-Visible) investigations, NMR chemical shielding anisotropy (CSA) parameters of 2,6-Diamino-4-chloropyrimidine for dye sensitized solar cells using density functional theory