Vertical excitation energies for ribose and deoxyribose nucleosides

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DOIResolve DOI: http://doi.org/10.1002/jcc.20699
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TypeArticle
Journal titleJournal of Computational Chemistry
Volume28
Issue11
Pages17761782; # of pages: 7
AbstractVertical excitation energies for DNA and RNA nucleosides are determined with electron structure calculations using the time-dependent density functional theory (TDDFT) method at the B3LYP/6-311++G(d,p) level for nucleoside structures optimized at the same level of theory. The excitation energies and state assignments are verified using B3LYP/aug-cc-pVDZ level calculations. The nature of the first four excited states of the nucleosides are studied and compared with those of isolated bases. The lowest npi* and pipi* transitions in the nucleoside remain localized on the aromatic rings of the base moiety. New low-energy npi* and pisigma* transitions are introduced in the nucleosides as a result of bonding to the ribose and deoxyribose molecules. The effect on the low-lying excited state transitions of the binding to phosphate groups at the 5prime- and 3prime,5prime-hydroxyl sites of the uracil ribose nucleoside are also studied. Some implications of these calculations on the de-excitation dynamics of nucleic acids are discussed. ? 2007 Wiley Periodicals, Inc. J Comput Chem, 2007.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12330236
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Record identifierdfe0a865-ced8-4103-9a82-8feab6d65e74
Record created2009-09-10
Record modified2016-05-09
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