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


Sulpizi, M; Rohrig, U F; Hutter, J; Röthlisberger, U (2005). Optical properties of molecules in solution via hybrid TDDFT/MM simulations. International Journal of Quantum Chemistry, 101(6):671-682.

Abstract

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.

Abstract

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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2005
Deposited On:26 Mar 2009 08:48
Last Modified:05 Apr 2016 12:26
Publisher:Wiley-Blackwell
ISSN:0020-7608
Publisher DOI:https://doi.org/10.1002/qua.20325

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