Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 120, Issue 4-6, Pages 491-497Publisher
SPRINGER
DOI: 10.1007/s00214-007-0404-5
Keywords
excited states; quantum mechanical calculations; nucleic acids; time dependent density functional theory
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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-omega PBE 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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