DFT study on 4(5)-lmidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh): NMR shielding tensors, thermodynamic parameters, NBO analysis, molecular electrostatic potential (MEP), HOMO and LUMO studies

Abstract

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-lmidazole-carbaldehyde-N(5)- phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Oebye), energy of structure formation (HF; kcat/mol) and point group, NMR parameters such as isotropic shielding (σ iso) and anisotropic shielding (σ antso), σ 11 σ 22 and σ 33 obtained. Also thermodynamic properties and natural bond orbitals (NBO) were calculated. Besides, the frontier molecular orbital (FMO) analysis and the molecular electrostatic potential (MEP) of the compound were investigated by theoretical calculations.