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Issue 8, 2013
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Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

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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 S1 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.

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

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Publication details

The article was received on 31 Jan 2013, accepted on 07 May 2013 and first published on 08 May 2013


Article type: Paper
DOI: 10.1039/C3PP50032B
Citation: Photochem. Photobiol. Sci., 2013,12, 1440-1452
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    Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

    F. Plasser and H. Lischka, Photochem. Photobiol. Sci., 2013, 12, 1440
    DOI: 10.1039/C3PP50032B

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