Optical properties of molecules in solution via hybrid TDDFT/MM simulations

Détails

ID Serval
serval:BIB_B144A16BFA51
Type
Article: article d'un périodique ou d'un magazine.
Collection
Publications
Titre
Optical properties of molecules in solution via hybrid TDDFT/MM simulations
Périodique
International Journal of Quantum Chemistry
Auteur⸱e⸱s
Sulpizi M., Röhrig U.F., Hutter J., Rothlisberger U.
ISSN
1097-461X (Electronic)
ISSN-L
0020-7608 (Print)
Statut éditorial
Publié
Date de publication
2005
Peer-reviewed
Oui
Volume
101
Numéro
6
Pages
671-682
Langue
anglais
Notes
Co-First Authors: Sulpizi Marialore and Röhrig Ute F.
Résumé
The optical properties of molecules in complex environments were investigated within hybrid time-dependent density functional theory / molecular mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent density functional theory (TDDFT). The solvent is described through a molecular mechanics approach and the effects due to the inhomogeneities of the electric field of the solvent molecules are fully included. The results for different systems including both n --> pi* and pi --> pi* transitions are discussed. We apply this TDDFT/MM technique to the study of the properties of the ground state and of the first excited singlet state of two different systems: acetone in water and aminocoumarins in water and acetonitrile. Our approach yields quantitative information on the solvent-induced shifts, both batho- and hypsochromic, of the electronic absorption spectra, and on the effect of a protic and an aprotic solvent on the spectral shift.
Mots-clé
TDDFT, acetone, aminocoumarins, solvent effects, spectral shifts
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Création de la notice
30/10/2015 10:07
Dernière modification de la notice
20/08/2019 16:20
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