Molecular structure, vibrational spectroscopic studies and nonlinear optical analysis of Thiacetazone

Abstract

The optimum molecular geometry of 1-(1,3-Benzodioxol-5-yl)thiourea was calculated by the B3LYP method of density functional theory (DFT) using 6-311 + + G(d,p), mp2/sto-3g basis sets and data source of vibration frequency, polarizability, and thermo-dynamical parameters were set up. By contrast with the theoretical spectra, the vibrational assignment of 1-(1, 3-Benzodioxol-5-yl)thiourea was discussed. In addition, part of significant parameters such as HOMO-LUMO energy gap and hyperpolarizability calculations. This study provides a theoretical support for the spectral detection technology, especially for the analysis of the electronic structure and spectra of of 1-(1,3-Benzodioxol-5-yl)thiourea.