TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media

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 S 0 and the first singlet excited stat...

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Bibliographic Details
Published in:	Journal of molecular modeling Vol. 21; no. 6; p. 158
Main Authors:	Bakhouche, Kahina, Dhaouadi, Zoubeida, Lahmar, Souad, Hammoutène, Dalila
Format:	Journal Article
Language:	English
Published:	Berlin/Heidelberg Springer Berlin Heidelberg 01-06-2015
Subjects:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Models, Theoretical Molecular Medicine Original Paper Solvents Spectrophotometry, Ultraviolet - methods Theoretical and Computational Chemistry Tocopherols - chemistry Solvent effect Tocopherols Absorption and emission wavelength π→π transition TDDFT
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