title: Theoretical investigation of 5-(2-acetoxyethyl)-6-methylpyrimidin-2,4-dione: conformational study, NBO and NLO analysis, molecular structure and NMR spectra.
abstract: Structural and conformational, natural bond orbital (NBO) and nonlinear optical (NLO) analysis was performed, and (1)H and (13)C NMR chemical shifts values of 5-(2-Acetoxyethyl)-6-methylpyrimidin-2,4-dione [C9H12N2O4] in the ground state were calculated by using Density Functional Theory (DFT-B3LYP/6-311++G(d,p)) and Hartree-Fock (HF/6-311++G(d,p)) methods. The NMR data were calculated by means of the GIAO, CSGT, and IGAIM methods. In addition, the molecular frontier orbital energies, thermodynamic parameters (in the range of 200-700 K), molecular surfaces, Mulliken charges and atomic polar tensor-based charges were investigated. Besides, the analysis of all possible conformational of the title compound, a detailed potential energy curve for τ1(C8O3C10O4), τ2 (C8O3C10C11) and τ3 (C5C7C8O3) dihedral angles were performed in steps of 10° from 0° to 360°, and depicted to find the most stable form. Finally, the calculated HOMO and LUMO energies show that charge transfer occurs within the title compound.
authors.affiliation: Sakarya University, Arts and Sciences Faculty, Department of Physics, 54187 Serdivan, Turkey.
authors.forename: Hacer
authors.initials: H
authors.lastname: Pir
authors.forename: Nergin
authors.initials: N
authors.lastname: Günay
authors.forename: Ömer
authors.initials: Ö
authors.lastname: Tamer
authors.forename: Davut
authors.initials: D
authors.lastname: Avcı
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Atalay
mesh_terms: D009682:Magnetic Resonance Spectroscopy; D008745:Methylation; D008958:Models, Molecular; D008968:Molecular Conformation; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011743:Pyrimidines