title: Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine 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, (1)H NMR, (13)C NMR) of 5-benzoyl-4-phenyl-2-methylthio-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.
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Amasya University, 05100 Amasya, Turkey. ersin.inkaya@oposta.omu.edu.tr
authors.forename: Ersin
authors.initials: E
authors.lastname: Inkaya
authors.forename: Muharrem
authors.initials: M
authors.lastname: Dinçer
authors.forename: Emine
authors.initials: E
authors.lastname: Sahan
authors.forename: Ismail
authors.initials: I
authors.lastname: Yıldırım
mesh_terms: D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011744:Pyrimidinones / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D011744:Pyrimidinones
keywords: 2-Thiopyrimidine; DFT calculations; FT-IR; NMR; X-ray structure determination