title: Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine.
abstract: The optimized geometry, (1)H and (13)C NMR chemical shifts, conformational and natural bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken, NBO and APT charges for 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine [C7H7Cl3N2] were investigated by the ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. The calculated structural parameters (bond lengths, bond angles and dihedral angles) and (1)H and (13)C NMR chemical shifts values are compared with experimental values of the investigated compound. The observed and the calculated values are found to be in good agreement. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated, and the obtained energies displayed that charge transfer occurs in 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine compound. In addition, the linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated compound have been computed by using HF and DFT methods.
authors.affiliation: Sakarya University, Art and Science Faculty, Department of Physics, 54187 Serdivan, Turkey.
authors.forename: Hacer Pir
authors.initials: HP
authors.lastname: Gümüş
authors.affiliation: Sakarya University, Art and Science Faculty, Department of Physics, 54187 Serdivan, Turkey. Electronic address: omertamer@sakarya.edu.tr.
authors.forename: Ömer
authors.initials: Ö
authors.lastname: Tamer
authors.affiliation: Sakarya University, Art and Science Faculty, Department of Physics, 54187 Serdivan, Turkey.
authors.forename: Davut
authors.initials: D
authors.lastname: Avcı
authors.affiliation: Sakarya University, Art and Science Faculty, Department of Physics, 54187 Serdivan, Turkey.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Atalay
mesh_terms: D054879:Halogenation; D009682:Magnetic Resonance Spectroscopy; D008745:Methylation; D008958:Models, Molecular; D008968:Molecular Conformation; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011743:Pyrimidines
keywords: 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine; Conformational analysis; HF and DFT calculations; NBO and NLO analysis