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Theoretical Chemistry Accounts

, Volume 120, Issue 4–6, pp 491–497 | Cite as

The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations

  • Roberto ImprotaEmail author
  • Vincenzo Barone
Regular Article

Abstract

The effect substitutions at nitrogen atom 1 of thymine and nitrogen atom 9 of adenine have on lowest energy excited electronic states has been studied by means of time-dependent PBE0 calculations in aqueous solution. In agreement with the experimental indications, the vertical excitation energy of the bright state of 1,methyl-thymine, thymine nucleoside and thymine nucleotide is red-shifted with respect to that of thymine. Deoxyribose and deoxyribose-phosphate substituents affect mainly the lowest energy dark state of adenine and thymine, slightly increasing their oscillator strength. The excited states of 9, methyl-adenine and 1, methyl-thymine have also been studied by using the recently developed M052X, CAM-B3LYP and LC-ωPBE density functionals. The computed VEE are in good agreement with those obtained by using PBE0, which, however, provides values closer to the experimental band maximum.

Keywords

Excited states Quantum mechanical calculations Nucleic acids Time dependent density functional theory 

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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  1. 1.Dipartimento di ChimicaUniversità Federico IINapoliItaly

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