Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies

Abstract

This thesis describes the comparison between the experimental study and abinitio calculation of methylbenzoylthiourea derivatives based on their molecular properties, spectra and complex formation. For the experimental study, thirteen molecules of methylbenzoylthiourea derivatives (L1-L13)were synthesized and successfully characterized using FTIR and NMR spectroscopy, while the crystal structures of these molecules were analyzed using single crystal X-ray diffraction analysis. For the theoretical study,Gaussian 09 software package at the theoretical level of DFT/B3LYP with three different basis set 6-31G(d,p), 6-31+G(d,p) and 6-311G(d,p) were employed to evaluate the optimized molecular geometry, vibrational frequencies and isotropic chemical shift analysis.