title: DFT approach for FT-IR spectra and HOMO-LUMO energy gap for N-(p-dimethylaminobenzylidene)-p-nitroaniline (DBN).
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 N-(p-diethylaminobenzylidene)p-nitroaniline (DBN) have been investigated using B3LYP/6-311G basis set. Our calculated results have showed that the investigated compound possesses a dipole moment of 12 Debye and HOMO-LUMO energy gap of 2.94 eV which indicate high recommendations for photovoltaic devices fabrication.
authors: Physics Department, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt. Mohamed_Mansy878@yahoo.com
authors: M A M
authors: MA
authors: El-Mansy
authors: M M
authors: MM
authors: El-Nahass
authors: N M
authors: NM
authors: Khusayfan
authors: E M
authors: EM
authors: El-Menyawy
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D001597:Benzylidene Compounds / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011208:Powders; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000814:Aniline Compounds; D001597:Benzylidene Compounds; D011208:Powders; C008625:nitroaniline