Density functional theory (DFT) investigation of molecular structure and frontier molecular orbitals (FMOs) of P-N,N-dimethylaminobenzylidenemalononitrile (DBM).
Spectrochim Acta A Mol Biomol Spectrosc
; 79(5): 1499-504, 2011 Sep.
Article
en En
| MEDLINE
| ID: mdl-21640638
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.
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1
Bases de datos:
MEDLINE
Asunto principal:
Compuestos de Bencilideno
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Modelos Químicos
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Modelos Teóricos
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Nitrilos
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Asunto de la revista:
BIOLOGIA MOLECULAR
Año:
2011
Tipo del documento:
Article
País de afiliación:
Egipto