Synthesis, Spectroscopic and Structural Characterization of 5-Benzoyl with Theoretical Calculations Using Density Functional Theory

Abstract

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-iR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methyl-thio-1H- pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d, p) and 6-311++G(d, p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d, p) level. The theoretical results showed an excellent agreement with the experimental values. © 2013 Elsevier B.V. All rights reserved.