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

• Published in: Journal of molecular structure 2018-04, Vol.1158, p.1-13
• Main Authors: Zacharias, Adway Ouseph, Varghese, Anitha, Akshaya, K.B., Savitha, M.S., George, Louis
• Format: Article
• Language: English
• Subjects: Density functional theory; HOMO-LUMO; Molecular electrostatic potential; Thiosemicarbazide and Fukui function
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2018.01.002

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 (μ), mean polarizabilty (△α) and first order hyperpolarizability (β) 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. [Display omitted] •A novel Schiff base bearing 1,2,4 triazole scaffold is studied by DFT/B3LYP calculations.•Comparison of spectroscopic characterization of optimized structure with the experimental results.•Determination of HOMO-LUMO energy gap by cyclic voltammetry.•Molecular electrostatic potential map was used to evaluate the reactivity of the molecule.