Covalent anion of the canonical adenine - Thymine base pair. Ab initio study

Ismail Al-Jihad, Johan Smets, Ludwik Adamowicz

Research output: Contribution to journalArticle

56 Scopus citations

Abstract

Theoretical ab initio calculations have been performed to determine the stability of the covalent anions of adenine and the adenine-thymine (AT) Watson-Crick base pair. The conclusions of this work are as follows: (i) the covalent anion of adenine is predicted to be a stable system with respect to a vertical electron detachment, but unstable with respect to adiabatic detachment; (ii) the covalent anion of the adenine-thymine dimer (A-T-) has similar properties, although in this system the presence of the second base provides an additional stabilization to the excess electron; (iii) in A-T- the excess electron is localized at the thymine molecule, and this molecule's ring is puckered; (iv) no valence A-T anion was found in the calculations with the excess electron located at the adenine molecule; and (v) in view of the above results, we. predict that the AT base pair is not an effective trap of excess electrons.

Original languageEnglish (US)
Pages (from-to)2994-2998
Number of pages5
JournalJournal of Physical Chemistry A
Volume104
Issue number13
DOIs
StatePublished - Apr 6 2000

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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