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Issue 19, 2010
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Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

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Abstract

We have employed hybrid CASPT2//CASSCF/AMBER calculations to map the 1La(1ππ*) deactivation path of a single quantum mechanical adenine in a d(A)10·d(T)10 double strand in water that is treated at the molecular mechanics level. We find that (a) the La relaxation route is flatter in DNA than in vacuo and (b) the La relaxation energy in DNA is much larger than the stabilization energy of the corresponding La excimer. An intra-monomer relaxation process is found to be compatible with the multiexponential decay recorded in DNA, possibly including the longer (>100 ps) lifetime component.

Graphical abstract: Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

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Publication details

The article was received on 16 Dec 2009, accepted on 15 Apr 2010 and first published on 21 Apr 2010


Article type: Paper
DOI: 10.1039/B926608A
Citation: Phys. Chem. Chem. Phys., 2010,12, 5016-5023
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    Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

    I. Conti, P. Altoè, M. Stenta, M. Garavelli and G. Orlandi, Phys. Chem. Chem. Phys., 2010, 12, 5016
    DOI: 10.1039/B926608A

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