ChemPhysChem

Cover image for Vol. 18 Issue 10

Editor: Greta Heydenrych; Editorial Board Chairs: Christian Amatore, Michael Grätzel, Michel Orrit

Impact Factor: 3.138

ISI Journal Citation Reports © Ranking: 2015: 8/35 (Physics Atomic Molecular & Chemical); 50/144 (Chemistry Physical)

Online ISSN: 1439-7641

Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemElectroChem, ChemPhotoChem, ChemSusChem, Small

Cover Picture: QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water (ChemPhysChem 11/2003)

4_11/2003The cover picture shows...‥the solvent effect of water upon the lowest-lying singlet excitation in acetone. The transition, which involves the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), is blue-shifted in water (sol) with respect to the gas phase (vac), since the HOMO is stronger stabilized in water than the LUMO. The authors calculate the absorption and fluorescence spectra of acetone in water with a hybrid Car–Parrinello quantum chemical/classical molecular dynamics approach and investigate the influence of the solvent. The lower part of the picture shows the excitation energy during a simulation. One configuration with a very high excitation energy (three hydrogen bonds, short C=O bond) and one configuration with a very low excitation energy (two hydrogen bonds, long C=O bond) are shown in detail. Find out more in the article by Rothlisberger and co-workers on pages pp. 1177–1182.

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