Experimental and Theoretical Investigation of N-(4

Abstract

The title molecule, N-(4-Nitrobenzoyl)-S-(2-hydroxyethyl)-carbamodithioate, (C10H10N2O4S2), was synthesized and its structure verified by single crystal X-ray diffraction and FT-IR, H-1-NMR, C-13-NMR spectroscopic techniques. The molecular geometry and vibrational frequencies of the title compound in the ground state have been calculated by using the density functional theory (DFT) method with 6-311 G(d,p) basis set, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters. A detailed vibrational spectral analysis has been carried out and assignments of observed fundamental bands have been proposed on basis of peak positions. The scaled theoretical frequencies show very good agreement with experimental values. Besides, a molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) analysis and thermodynamic properties of the title compound were investigated by theoretical calculations.