caa a22 4500 605511020 CHVBK 20210128100648.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2706-1 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2706-1 TDDFT prediction of UV-vis absorption and emission spectra of tocopherols in different media [Elektronische Daten] [Kahina Bakhouche, Zoubeida Dhaouadi, Souad Lahmar, Dalila Hammoutène] We use the TDDFT/PBE0/6-31+G* method to determine the electronic absorption and emission energies, in different media, of the four forms of tocopherol, which differ by the number and the position of methyl groups on the chromanol. Geometries of the ground state S0 and the first singlet excited state S1 were optimized in the gas phase, and various solvents. The solvent effect is evaluated using an implicit solvation model (IEF-PCM). Our results are compared to the experimental ones obtained for the vitamin E content in several vegetable oils. For all forms of tocopherols, the HOMO-LUMO first vertical excitation is a π-π* transition. Gas phase and non-polar solvents (benzene and toluene) give higher absorption wavelengths than polar solvents (acetone, ethanol, methanol, DMSO, and water); this can be interpreted by a coplanarity between the O-H group and the chroman, allowing a better electronic resonance of the oxygen lone pairs and the aromatic ring, and therefore giving an important absorption wavelength, whereas the polar solvents give high emission wavelengths comparatively to gas phase and non-polar solvents. Fluorescence spectra permit the determination, the separation, and the identification of the four forms of tocopherols by a large difference in emission wavelength values. Graphical Abstract Scheme from process methodological to obtain the absorption and emission spectra for tocopherols Springer-Verlag Berlin Heidelberg, 2015 Absorption and emission wavelength nationallicence Solvent effect nationallicence TDDFT nationallicence Tocopherols nationallicence π→π* transition nationallicence Bakhouche Kahina Laboratoire de Thermodynamique et Modélisation Moléculaire (LTMM), Faculté de Chimie, USTHB BP 32, El Alia, 16111, Bab Ezzouar, Alger, Algeria aut Dhaouadi Zoubeida Laboratoire de Spectroscopie Atomique Moléculaire et Applications (LSAMA), Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire, 1060, Tunis, Tunisia aut Lahmar Souad Laboratoire de Spectroscopie Atomique Moléculaire et Applications (LSAMA), Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire, 1060, Tunis, Tunisia aut Hammoutène Dalila Laboratoire de Thermodynamique et Modélisation Moléculaire (LTMM), Faculté de Chimie, USTHB BP 32, El Alia, 16111, Bab Ezzouar, Alger, Algeria aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-13 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2706-1 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/s00894-015-2706-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bakhouche Kahina Laboratoire de Thermodynamique et Modélisation Moléculaire (LTMM), Faculté de Chimie, USTHB BP 32, El Alia, 16111, Bab Ezzouar, Alger, Algeria aut NATIONALLICENCE 700 1- Dhaouadi Zoubeida Laboratoire de Spectroscopie Atomique Moléculaire et Applications (LSAMA), Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire, 1060, Tunis, Tunisia aut NATIONALLICENCE 700 1- Lahmar Souad Laboratoire de Spectroscopie Atomique Moléculaire et Applications (LSAMA), Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire, 1060, Tunis, Tunisia aut NATIONALLICENCE 700 1- Hammoutène Dalila Laboratoire de Thermodynamique et Modélisation Moléculaire (LTMM), Faculté de Chimie, USTHB BP 32, El Alia, 16111, Bab Ezzouar, Alger, Algeria aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-13 1610-2940 21:6<1 2015 21 894