title: Vibrational spectroscopic analysis of 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione.
abstract: In the present work, a combined experimental and computational study for the optimized molecular structural parameters, FT-IR spectra, thermo-chemical parameters, total dipole moment and HOMO-LUMO energy gap for 2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 4.9 Debye and HOMO-LUMO energy gap of 3 eV which indicate high recommendations for photovoltaic devices fabrication.
authors.affiliation: Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt.
authors.forename: H S
authors.initials: HS
authors.lastname: Soliman
authors.forename: Kh M
authors.initials: KhM
authors.lastname: Eid
authors.forename: H A M
authors.initials: HA
authors.lastname: Ali
authors.forename: S M
authors.initials: SM
authors.lastname: Atef
authors.forename: M A M
authors.initials: MA
authors.lastname: El-Mansy
mesh_terms: D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D011743:Pyrimidines / Q000737:chemistry*; D011744:Pyrimidinones / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: C578321:2-chloro-5-(2,5-dimethoxy-benzylidene)-1,3-diethyl-dihydro-pyrimidine-4,6(1H,5H)-dione; D011743:Pyrimidines; D011744:Pyrimidinones; C030986:pyrimidine