Issue 10, 2004
From the journal:

Physical Chemistry Chemical Physics

Nonradiative decay of photoexcited methylated guanine

Holger Langera  and  Nikos L. Doltsinis*a  

* Corresponding authors

a Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany
E-mail: nikos.doltsinis@rub.de
Fax: +49 (0)234 321 4045

Abstract

Radiationless decay of the two most stable methylated guanine tautomers after photoexcitation to the first excited singlet electronic state has been investigated using an “on the fly” nonadiabatic surface hopping approach based on density functional theory. The biologically relevant 9Me-keto guanine exhibits large changes in geometric and electronic structure in the S1 state giving rise to an increased nonadiabatic transition probability and thus a shorter lifetime compared to the 7Me-keto tautomer. A detailed analysis in terms of the excited state topology and individual vibrational modes is presented.

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Article information

DOI
https://doi.org/10.1039/B315566H
Article type
Paper
Submitted
01 Dec 2003
Accepted
24 Mar 2004
First published
28 Apr 2004

Phys. Chem. Chem. Phys., 2004,6, 2742-2748

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Nonradiative decay of photoexcited methylated guanine

H. Langer and N. L. Doltsinis, Phys. Chem. Chem. Phys., 2004, 6, 2742 DOI: 10.1039/B315566H

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