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
- Title
- 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
- Creator
- Pandey M.; Muthu S.; Nanje Gowda N.M.
- Description
- Theoretical analysis of the molecular structure, spectroscopic (FT-IR, FT-Raman, 1H, 13C 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 (?), polarizability (??) and first order hyperpolarizability (?) 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. 2016 Elsevier B.V.
- Source
- Journal of Molecular Structure, Vol-1130, pp. 511-521.
- Date
- 2017-01-01
- Publisher
- Elsevier B.V.
- Subject
- 1H and 13C NMR; DFT; FT-Raman; FTIR; Fukui function; UV-Vis
- Coverage
- Pandey M., Department of Chemistry, Christ University, Bangalore, 560029, India; Muthu S., Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India; Nanje Gowda N.M., Department of Chemistry, Christ University, Bangalore, 560029, India
- Rights
- Restricted Access
- Relation
- ISSN: 222860; CODEN: JMOSB
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Pandey M.; Muthu S.; Nanje Gowda N.M., “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,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 22, 2025, https://archives.christuniversity.in/items/show/17140.