2-Aminopurine electronic structure and fluorescence properties in DNA

John M. Jean, Kathleen B. Hall

Research output: Contribution to journalArticlepeer-review

108 Scopus citations


2-Aminopurine (2AP) fluorescence intensity and decay lifetimes have been used as indicators of nucleic acid geometry and dynamics. To characterize 2AP photophysics in the context of a DNA strand, time-dependent density functional theory is applied to 2AP stacked with two flanking nucleobases. Calculations show that 2AP in the trimers suffers a reduction in the oscillator strength of its low-lying π-π* 2AP-like allowed transition, manifested in a reduction of its radiative rate. Trimers also exhibit two or three lower-energy excited states (charge transfer states) that are predicted to facilitate nonradiative transitions from the fluorescent excited state.

Original languageEnglish
Pages (from-to)13152-13161
Number of pages10
Issue number44
StatePublished - Nov 5 2002


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