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

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Electronic coupling between photo-excited stacked bases in DNA and RNA strands with emphasis on the bright states initially populated.

Sensitized photochemistry of di(4-tetrazolouracil) dinucleoside monophosphate as a route to dicytosine cyclobutane photoproduct precursors.

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

Photophysical properties of 5-substituted 2-thiopyrimidines.

Ultrafast electronic deactivation dynamics of the inosine dimer--a model case for H-bonded purine bases.

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Interaction of UV radiation with DNA.

Cytosine containing dipyrimidine sites can be hotspots of cyclobutane pyrimidine dimer formation after UVB exposure.

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

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Plasser, Felix Lischka, Hans
Description	Country affiliation: Austria Author Affiliation: Plasser F ( Institute for Theoretical Chemistry, University of Vienna, Währingerstr. 17, 1090 Vienna, Austria. felix.plasser@univie.ac.at)
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.
File Format	HTM / HTML
ISSN	1474905X
Issue Number	8
Volume Number	12
e-ISSN	14749092
Journal	Photochemical & Photobiological Sciences
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2013-08-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Chemistry Discipline Biology Adenine Nucleotides Chemistry Electrons Gases Models, Molecular Photochemistry Quantum Theory Solutions Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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