Anions of the hydrogen-bonded thymine dimer: Ab initio study

Abraham F. Jalbout, Johan Smets, Ludwik Adamowicz

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Theoretical calculations have been performed to determine the ability of the hydrogen-bonded thymine dimer to form stable anions. The major conclusions of this work are: (i) three of the hydrogen-bonded conformers of the thymine dimer can form stable dipole-bound anions with excess electrons; (ii) thymine dimer can form a covalent anion that has a structure dissimilar from the structures of the neutral dimer; (iii) in the covalent thymine-dimer anion the excess electron is localized in a π-orbital on one of the thymine molecules and this molecule shows an out-of-plane distortion; (iv) the covalent thymine-dimer anion is stable with respect to an adiabatic electron detachment.

Original languageEnglish (US)
Pages (from-to)51-58
Number of pages8
JournalChemical Physics
Volume273
Issue number1
DOIs
StatePublished - Nov 1 2001

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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