Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect
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| 024 | 7 | 0 | |a 10.1007/s00894-014-2540-x |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-014-2540-x | ||
| 245 | 0 | 0 | |a Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect |h [Elektronische Daten] |c [Irina Piyanzina, Benoit Minisini, Dmitrii Tayurskii, Jean-François Bardeau] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2014 | ||
| 690 | 7 | |a Azobenzene derivatives |2 nationallicence | |
| 690 | 7 | |a cis - trans |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Dipole moment |2 nationallicence | |
| 690 | 7 | |a Polarizability |2 nationallicence | |
| 690 | 7 | |a Homo-Lumo |2 nationallicence | |
| 700 | 1 | |a Piyanzina |D Irina |u Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia |4 aut | |
| 700 | 1 | |a Minisini |D Benoit |u Institut Supérieur des Matériaux et Mécaniques Avancés du Mans, 44 Avenue Bartholdi, 72000, Le Mans, France |4 aut | |
| 700 | 1 | |a Tayurskii |D Dmitrii |u Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia |4 aut | |
| 700 | 1 | |a Bardeau |D Jean-François |u 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 |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-5 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-014-2540-x |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-014-2540-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Piyanzina |D Irina |u Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Minisini |D Benoit |u Institut Supérieur des Matériaux et Mécaniques Avancés du Mans, 44 Avenue Bartholdi, 72000, Le Mans, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tayurskii |D Dmitrii |u Institute of Physics, Kazan Federal University, Kremlevskaya St. 18, 420008, Kazan, Russia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bardeau |D Jean-François |u 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 |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/2(2015-02-01), 1-5 |x 1610-2940 |q 21:2<1 |1 2015 |2 21 |o 894 | ||