Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compound such as bond lengths (Å), bond angles (°) and torsion angels (°) were compared with calculated results. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated and compared with the experimental results. The computed data are in good agreement with the experimental data. Frontier molecular orbitals (FMOs) such as HOMO orbital, LUMO orbital and HOMO-LUMO energy gap, molecular electrostatic potential (MEP), electronic properties such as ionization potential, electron affinity, global hardness, electronegativity, electronic chemical potential, electrophilicity, chemical softness and NBO analysis of the title compound were investigated and discussed by theoretical calculations.