Affiliation:
1. 1Department of Chemistry, Institute of Technology and Management, Gwalior, MP 474001, India.
2. 2Department of Chemical Engineering, Institute of Technology and Management, Gwalior, MP 474001, India.
3. 3Department of Mathematics, Institute of Technology and Management, Gwalior, MP 474001, India.
Abstract
In this study benzyl hydrazinecarbodithioate (BHDTC) has been subjected to computational calculations. Density functional theory (DFT) , Hartree fock (HF) methods with split-valence triple-zeta 6-311G(3df,3pd) Pople style basis sets and semi-empirical methods, Modified neglect of diatomic overlap (MNDO), Parametric method 3 (PM3), Austin model 1 (AM1), Recife model 1 (RM1), Parametric method 6 (PM6) and Parametric method 7 (PM7) were utilized to investigate various properties of BHDTC like, structural parameters, electronegativity (χ), hardness (η), softness (S), HOMO, (LUMO), Ionization potential (I), Hirshfeld surface and molecular electrostatic potential (MEP) analysis. DFT/Becke, 3-parameter, Lee–Yang–Parr (B3LYP) approach was also utilized to get theoretical infrared frequencies. The experimental and theoretical structural parameters and IR frequencies were compared methodically, demonstrating a significant degree of consistency between the experimental and theoretical results.
Publisher
Oriental Scientific Publishing Company