title: Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM).
abstract: The optimized geometry and vibrational frequencies of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) were obtained by ab initio HF and DFT/B3LYP levels with complete relaxation in the potential energy surface using 6-31++G(d,p) and 6-311++G(d,p) basis sets. The Fourier-transform infrared (FT-IR) spectrum of DBM has been recorded in the region 4000-400 cm(-1). The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The calculated frequencies are in good agreement with the experimental frequencies.
authors.affiliation: Physics Department, Faculty of Education, Ain Shams University, Roxy, 11757 Cairo, Egypt.
authors.forename: M M
authors.initials: MM
authors.lastname: el-Nahass
authors.forename: M A
authors.initials: MA
authors.lastname: Kamel
authors.forename: A F
authors.initials: AF
authors.lastname: el-Deeb
authors.forename: A A
authors.initials: AA
authors.lastname: Atta
authors.forename: S Y
authors.initials: SY
authors.lastname: Huthaily
mesh_terms: D001597:Benzylidene Compounds / Q000737:chemistry*; D008958:Models, Molecular; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D001597:Benzylidene Compounds; D009570:Nitriles; C561523:P-N,N-dimethylaminobenzylidenemalononitrile