DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide
- Title
- DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide
- Creator
- Zacharias A.O.; Varghese A.; Akshaya K.B.; Savitha M.S.; George L.
- Description
- A novel triazole derivative 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide was synthesized and subjected to density functional theory (DFT) studies employing B3LYP/6-31+G(d,p) basis set. Characterization was done by FT-IR, Raman, mass, 1H NMR and 13C NMR spectroscopic analyses. The stability of the molecule was evaluated from NBO studies. Delocalization of electron charge density and hyper-conjugative interactions were accountable for the stability of the molecule. The dipole moment (?), mean polarizabilty (??) and first order hyperpolarizability (?) of the molecule were calculated. Molecular electrostatic potential studies, HOMO-LUMO and thermodynamic properties were also determined. HOMO and LUMO energies were experimentally determined by Cyclic Voltammetry. 2018 Elsevier B.V.
- Source
- Journal of Molecular Structure, Vol-1158, pp. 1-13.
- Date
- 2018-01-01
- Publisher
- Elsevier B.V.
- Subject
- Density functional theory; HOMO-LUMO; Molecular electrostatic potential; Thiosemicarbazide and Fukui function
- Coverage
- Zacharias A.O., Department of Chemistry, Christ University, Bengaluru, 560029, India; Varghese A., Department of Chemistry, Christ University, Bengaluru, 560029, India; Akshaya K.B., Department of Chemistry, Christ University, Bengaluru, 560029, India; Savitha M.S., Department of Chemistry, Christ University, Bengaluru, 560029, India; George L., Department of Chemistry, Christ University, Bengaluru, 560029, India
- Rights
- Restricted Access
- Relation
- ISSN: 222860; CODEN: JMOSB
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Zacharias A.O.; Varghese A.; Akshaya K.B.; Savitha M.S.; George L., “DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide,” CHRIST (Deemed To Be University) Institutional Repository, accessed February 23, 2025, https://archives.christuniversity.in/items/show/16925.