Density functional theory (DFT) investigation of molecular structure and frontier molecular orbitals (FMOs) of P-N,N-dimethylaminobenzylidenemalononitrile (DBM)
El-Nahass, M.M.; Kamel, M.A.; A.F. EL-Deeb; Atta, A.A.; Huthaily, S.Y.;
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.
Other data
| Title | Density functional theory (DFT) investigation of molecular structure and frontier molecular orbitals (FMOs) of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) | Authors | El-Nahass, M.M. ; Kamel, M.A. ; A.F. EL-Deeb ; Atta, A.A.; Huthaily, S.Y. | Issue Date | 2011 | Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | ISSN | 13861425 | DOI | 10.1016/j.saa.2011.05.006 | PubMed ID | 21640638 |
Recommend this item
Similar Items from Core Recommender Database
Items in Ain Shams Scholar are protected by copyright, with all rights reserved, unless otherwise indicated.