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

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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.

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Authors and Affiliations

  1. Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 80126, Napoli, Italy

    Roberto Improta & Vincenzo Barone

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  1. Roberto Improta
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  2. Vincenzo Barone
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Correspondence to Roberto Improta.

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Contribution to the Nino Russo Special Issue.

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Improta, R., Barone, V. The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations. Theor Chem Account 120, 491–497 (2008). https://doi.org/10.1007/s00214-007-0404-5

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  • DOI: https://doi.org/10.1007/s00214-007-0404-5

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