Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies
| Autor: | S. Muthu, N. M. Nanje Gowda, Manju Pandey |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Chemistry Organic Chemistry Hyperpolarizability Carbon-13 NMR 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Inorganic Chemistry Polarizability Computational chemistry Physical chemistry Molecule HOMO/LUMO Spectroscopy Basis set Fukui function Natural bond orbital |
| Zdroj: | Journal of Molecular Structure. 1130:511-521 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2016.10.064 |
| Popis: | Theoretical analysis of the molecular structure, spectroscopic (FT-IR, FT-Raman, 1 H, 13 C NMR, UV-Vis) studies, and thermodynamic characteristics of 5-Methoxy-1H-benzo[ d ]imidazole-2(3H)-thione (5MBIT) molecule were done by DFT/B3LYP using 6-311++G(d, p) basis set. Theoretical parameters were compared with experimental data. The dipole moment (μ), polarizability (Δα) and first order hyperpolarizability (β) of the molecule were calculated. Thermodynamic properties, HOMO and LUMO energies were determined. Global reactivity parameters and Fukui function of the 5MBIT molecule were predicted. |
| Databáze: | OpenAIRE |
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