In this paper, we report an inter-comparison of various physical and electronic properties of C21H18N2OS2 The molecular geometry, vibrational frequencies, energies and natural bond orbital (NBO) in the ground state are calculated by using the DFT (B3LYP) methods with LANL2DZ. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.
Cite this article:
Shima Siahgali, Shahriar Ghammamy. Theoretical Functional Calculations (DFT) Studies of Structural Properties of 1-Benzoyl-3-[(2-benzyl Sulfanyl) phenyl]thiourea with Comparison of Experimental Data. Asian J. Research Chem 7(1): January 2014; Page 62-66.