Spectroscopic and DFT study on molecular structure of 1-(o-tolyl) thiourea molecule

Abstract

The molecule 1-(o-Tolyl)thiourea, (C-8 H-10 N-2 S), which is biologically active, was investigated experimentally using the infrared and Raman spectroscopies and theoretically by performing at the B3LYP/6-311++G (d,p) level of theory. In this framework, the geometrical conformational analysis of the title molecule pointed out the most stable conformation with the energy of -818.732369 Hartree and the dipole moment of 5.431104 Debye. Additionally, the vibrational frequencies were calculated and compared with experimental values and a good agreement between the measured and calculated values for the molecule 1-(o-Tolyl)thiourea were obtained. Furthermore, some thermodynamic parameters of the title molecule were calculated at the mention level of the theory. (C) 2020 Elsevier B.V. All rights reserved.