VIBRATIONAL ANALYSIS OF [4-[(E)-PHENYLAZO]PHENYL]ETHANOL BASED ON THE COMPARISON BETWEEN THE EXPERIMENTAL AND DFT CALCULATED RAMAN SPECTRA
B. Minisini1, G. Messager1, I. Piyanzina1,2, N. Delorme3, J.-F. Bardeau3
1Institut Supérieur des Matériaux et Mécaniques Avancés du Mans, UNAM, Le Mans, France
bminisini@ismans.fr
2Insitute of Physics, Kazan Federal University, Kazan, Russia
3Institut de Recherche en Ingénierie Moléculaire et Matériaux Fonctionnels, FR2575, Université du Maine, France
Jean-Francois.Bardeau@univ-lemans.fr
Ключевые слова: azo dye, DFT calculation, Raman spectra
Страницы: 889-897
Подраздел: ИССЛЕДОВАНИЕ СТРОЕНИЯ МОЛЕКУЛ ФИЗИЧЕСКИМИ МЕТОДАМИ
Аннотация
In this work we assessed the performance of the density functional theory (DFT) approach through a comparison study with the experimental Raman spectrum obtained for [4-[(E)-phenylazo]phenyl]ethanol (ABOH) in the wavenumber range 900–1800 cm-1. The assignment of the ten most active vibrational modes is achieved using the hybrid B3LYP method with the 6–311++G(2d,2p) basis set. Two molecules of reference [N-ethyl-4-[(E)-(4-nitrophenyl)azo]anilino]ethanol (Disperse Red 1, DR1) and 4-[(E)-(4-nitrophenyl)azo]aniline (Disperse Orange 3, DO3) are also investigated in order to consider this method in the calculation of the Raman intensities. The experimental Raman spectrum of DR1 is compared with those of the three stable configurations obtained at the B3LYP/6–311++G(2d,2p) level.
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