title: Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.
abstract: Density functional theory (DFT) calculations have been used to investigate the structural properties, dipole moments, polarizabilities, Gibbs energies, hardness, electronegativity, HOMO/LUMO energies, and chemical potentials of trans and cis configurations of eight para-substituted azobenzene derivatives. All properties have been obtained using the B3LYP functional and 6-31++G(d,p) basis set. The planar structures have been obtained for all optimized trans configurations. The energy difference between trans and cis configurations for considered derivatives was found to be between 64.2-73.1 kJ/mole. It has been obtained that the p-aminodiazo-benzene (ADAB) has the difference in the dipole moments between trans and cis forms higher than for trans and cis azobenzene.
authors: Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia, i.piyanzina@gmail.com.
authors: Irina
authors: I
authors: Piyanzina
authors: Benoit
authors: B
authors: Minisini
authors: Dmitrii
authors: D
authors: Tayurskii
authors: Jean-François
authors: JF
authors: Bardeau
mesh_terms: D000465:Algorithms; D001391:Azo Compounds / Q000737:chemistry*; D008962:Models, Theoretical
chemical_list: D001391:Azo Compounds; C009850:azobenzene
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