Size-expanded DNA bases: An ab initio study of their structural and electronic properties

Miguel Fuentes-Cabrera, Bobby G. Sumpter, Jack C. Wells

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

The size-expanded DNA bases, xA, xC, xG, and xT, are benzo-homologue forms of the natural DNA bases; i.e., their structure can be seen as the fusion of a natural base and a benzene ring. Recently, a variety of DNAs, known as xDNAs, have been synthesized in which size-expanded and natural bases are paired. In this paper we use second-order Møller-Plesset perturbation theory and density functional theory to investigate the structural and electronic properties of xA, xC, xG, and xT and their natural counterparts. We find that whereas natural and size-expanded bases have both nonplanar amino groups the latter have also nonplanar aromatic rings. When density functional theory is used to investigate the electronic properties of size-expanded and natural bases, it is found that the HOMO-LUMO gap of the size-expanded bases is smaller than that of the natural bases. Also, xG should be easier to oxidize than G.

Original languageEnglish
Pages (from-to)21135-21139
Number of pages5
JournalJournal of Physical Chemistry B
Volume109
Issue number44
DOIs
StatePublished - Nov 10 2005

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