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Unexpectedly small effect of the DNA environment on vertical ionization energies of aqueous nucleobases

Research output: Contribution to journalArticleScientificpeer-review


Original languageEnglish
Pages (from-to)3766-3769
Number of pages4
JournalJournal of Physical Chemistry Letters
Issue number21
Publication statusPublished - 7 Nov 2013
Publication typeA1 Journal article-refereed


By a combination of ab initio calculations and photoelectron spectroscopy, we demonstrate that the DNA surrounding has only a negligible effect on ionization energies of nucleobases in the native aqueous environment. The aqueous solution thus effectively screens the sugar-phosphate backbone and the neighboring nucleobases. Consequently, vertical ionization potentials of nucleobases in aqueous DNA can be reliably derived from the corresponding values for its building blocks in water, that is, aqueous nucleobases, nucleosides, or nucleotides.

ASJC Scopus subject areas


  • ab initio calculations, DNA ionization, photoelectron spectroscopy, solvation