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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 (91 visite) Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497. Tipo di articolo: Journal Article, Impact factor: 2.37 Impact factor a 5 anni: 2.346 Parole chiave: Excited States, Nucleic Acids, Quantum Mechanical Calculations, Time Dependent Density Functional Theory, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-45449119530&partnerID=40&md5=30e518381f7274b6a01234a57a2ad623 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. © 2008 Springer-Verlag. *** IBB - CNR *** Dipartimento di Chimica, Università Federico II, Complesso Monte S. 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