Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

Kowalski, Karol; Valiev, Marat

doi:https://doi.org/10.1155/2007/85978

Advances in Physical Chemistry

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Research Letter | Open Access

Volume 2007 | Article ID 085978 | https://doi.org/10.1155/2007/85978

Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

Karol Kowalski¹and Marat Valiev¹

Academic Editor: Sylvio Canuto

Received25 Jun 2007

Accepted16 Sept 2007

Published13 Nov 2007

Abstract

High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.

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Copyright © 2007 Karol Kowalski and Marat Valiev. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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