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

Publikationstyp:
Zeitschriftenaufsatz
Metadaten:
Autoren
  • M Sulpizi
  • UF Röhrig
  • J Hutter
  • U Rothlisberger
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000226910200006&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.1002/qua.20325
eISSN
1097-461X
Externe Identifier
  • Clarivate Analytics Document Solution ID: 896BS
ISSN
0020-7608
Ausgabe der Veröffentlichung
6
Zeitschrift
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Schlüsselwörter
  • TDDFT
  • acetone
  • aminocoumarins
  • solvent effects
  • spectral shifts
Paginierung
671 - 682
Datum der Veröffentlichung
2005
Status
Published
Titel
Optical properties of molecules in solution via hybrid TDDFT/MM simulations
Sub types
  • Article
  • Proceedings Paper
Ausgabe der Zeitschrift
101

Datenquelle: Web of Science (Lite)

Andere Metadatenquellen:
Abstract
<jats:title>Abstract</jats:title><jats:p>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 <jats:italic>n</jats:italic> → π* and π → π* 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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005</jats:p>
Autoren
  • M Sulpizi
  • UF Röhrig
  • J Hutter
  • U Rothlisberger
DOI
10.1002/qua.20325
eISSN
1097-461X
ISSN
0020-7608
Ausgabe der Veröffentlichung
6
Zeitschrift
International Journal of Quantum Chemistry
Sprache
en
Online publication date
2004
Paginierung
671 - 682
Datum der Veröffentlichung
2005
Status
Published
Herausgeber
Wiley
Herausgeber URL
http://dx.doi.org/10.1002/qua.20325
Datum der Datenerfassung
2023
Titel
Optical properties of molecules in solution via hybrid TDDFT/MM simulations
Ausgabe der Zeitschrift
101

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