title: Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory.
abstract: The FT-IR and FT-Raman spectra of 4,6-dichloro-2-(methylthio)pyrimidine (DMP) have been recorded and analyzed. The optimized geometry, intramolecular hydrogen bonding, and harmonic vibrational wave numbers of DMP have been investigated with the help of B3LYP density functional theory (DFT) method supplemented with 6-31G** basis set. The infrared and Raman spectra were predicted theoretically from the calculated intensities. Natural Bond Orbital (NBO) analysis of DMP has been performed to indicate the presence of intramolecular C-H⋯Cl hydrogen bonding. The formation of Lewis and non-Lewis orbitals and second-order perturbation energies of DMP have also been reported.
authors.affiliation: Department of Physics, Arignar Anna Govt. Arts College, Musiri 621 201, India. brsbala66@gmail.com
authors.forename: V
authors.initials: V
authors.lastname: Balachandran
authors.forename: A
authors.initials: A
authors.lastname: Lakshmi
authors.forename: A
authors.initials: A
authors.lastname: Janaki
mesh_terms: D002244:Carbon / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D003720:Densitometry / Q000379:methods; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D011743:Pyrimidines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013440:Sulfides / Q000737:chemistry*; D013455:Sulfur / Q000737:chemistry; D014732:Vibration
chemical_list: D002712:Chlorides; D011743:Pyrimidines; D013440:Sulfides; D013455:Sulfur; D002244:Carbon; D006859:Hydrogen