title: Density functional theory (DFT) investigation of molecular structure and frontier molecular orbitals (FMOs) of P-N,N-dimethylaminobenzylidenemalononitrile (DBM).
abstract: P-N,N-dimethylaminobenzylidenemalononitrile (DBM) dye belongs to a class of organic compounds known as molecular rotors. Its optimized geometry and frontier molecular orbitals (FMOs), before and after ultraviolet (UV) irradiation, were obtained by DFT/B3LYP level with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. It is found that the length of C-C bonds of the DBM molecule increases after the UV irradiation, which leads to an increase in its dipole moment making it as a promising material for solar cell applications. Also, its HOMO-LUMO gap decreased from 3.46 to 3.34 eV. From the cyclic voltammetry measurements the value of HOMO-LUMO gap is equal to 3.21 eV. This means that B3LYP/6-311++G(d,p) level of theory is the best one for calculations.
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*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D001597:Benzylidene Compounds; D009570:Nitriles; C561523:P-N,N-dimethylaminobenzylidenemalononitrile