caa a22 4500 605513430 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-014-2540-x doi (NATIONALLICENCE)springer-10.1007/s00894-014-2540-x Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect [Elektronische Daten] [Irina Piyanzina, Benoit Minisini, Dmitrii Tayurskii, Jean-François Bardeau] 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. Springer-Verlag Berlin Heidelberg, 2014 Azobenzene derivatives nationallicence cis - trans nationallicence Density functional theory nationallicence Dipole moment nationallicence Polarizability nationallicence Homo-Lumo nationallicence Piyanzina Irina Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia aut Minisini Benoit Institut Supérieur des Matériaux et Mécaniques Avancés du Mans, 44 Avenue Bartholdi, 72000, Le Mans, France aut Tayurskii Dmitrii Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia aut Bardeau Jean-François Laboratoire de Physique de l'Etat Condensé, UMR CNRS 6087, Institut de Recherche en Ingénierie Moléculaire et Matériaux Fonctionnels FR2575, Université du Maine, 72085, Le Mans Cedex 09, France aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-5 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-014-2540-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-014-2540-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Piyanzina Irina Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia aut NATIONALLICENCE 700 1- Minisini Benoit Institut Supérieur des Matériaux et Mécaniques Avancés du Mans, 44 Avenue Bartholdi, 72000, Le Mans, France aut NATIONALLICENCE 700 1- Tayurskii Dmitrii Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia aut NATIONALLICENCE 700 1- Bardeau Jean-François Laboratoire de Physique de l'Etat Condensé, UMR CNRS 6087, Institut de Recherche en Ingénierie Moléculaire et Matériaux Fonctionnels FR2575, Université du Maine, 72085, Le Mans Cedex 09, France aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-5 1610-2940 21:2<1 2015 21 894