Abstract

Masoome Sheikhi, Mohammad Mahmoodi Hashemi*, Majid Monajjemi

DOI : http://dx.doi.org/10.13005/ojc/300146

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-Imidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Debye), energy of structure formation (HF; kcal/mol) and point group, NMR parameters such as isotropic shielding (σ_iso) and anisotropic shielding (σ_aniso), σ₁₁, σ₂₂ and σ₃₃ 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.

DFT; ImTPh; NMR parameter; Thermodynamic parameter; NBO; FMO; MEP.

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