Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

Felix Plasser, Hans Lischka

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

The excited states and potential surfaces of the adenine dinucleotide are analyzed in gas phase and in solution using a correlated ab initio methodology in a QM/MM framework. In agreement with previous studies, a rather flat S 1 surface with a number of minima of different character is found. Specifically, our results suggest that exciplexes with remarkably short intermolecular separation down to ∼2.0 Å are formed. A detailed analysis shows that due to strong orbital interactions their character differs significantly from any states present in the Franck-Condon region. The lowest S1 energy minimum is a ππ* exciplex with only a small amount of charge transfer. It possesses appreciable oscillator strength with a polarization almost perpendicular to the planes of the two adenine molecules.

Original languageEnglish
Pages (from-to)1440-1452
Number of pages13
JournalPhotochemical and Photobiological Sciences
Volume12
Issue number8
DOIs
StatePublished - Aug 2013

Fingerprint Dive into the research topics of 'Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution'. Together they form a unique fingerprint.

Cite this