Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces

Adelia J.A. Aquino, Hans Lischka, Christof Hättig

Research output: Contribution to journalReview article

162 Scopus citations

Abstract

TDDFT and RI-CC2 calculations have been performed on the excited-state intramolecular proton transfer in malonaldehyde, o-hydroxybenzaldehyde, salicylic acid, 7-hydroxy-1-indanone, and 2-(2′-hydroxyphenyl)- benzothiazole. Vertical and adiabatic excitation energies have been computed for the nπ* and ππ* states. Overall, we have found that both RI-CC2 and TDDFT methods are good candidates for the description of ESIPT potential energy surfaces. Proton transfer (PT) curves have been computed for both excited states. An essentially barrierless and very shallow energy profile has been found for the ππ* state. For the nπ* state the keto minimum is more pronounced than for the ππ* state and, depending on the case, energy barriers ranging from values <0.1 eV up to 0.5 eV were found. From the computed PT curves we conclude that extended crossing regions between the two excited states will occur.

Original languageEnglish
Pages (from-to)3201-3208
Number of pages8
JournalJournal of Physical Chemistry A
Volume109
Issue number14
DOIs
StatePublished - Apr 14 2005

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