Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study

Dayle M.A. Smith, Johan Smets, Ludwik Adamowicz

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

Theoretical ab initio calculations have been performed to determine the ability of the hydrogen-bonded uracil dimer to form stable anions. The major conclusions of this work are (i) three of the hydrogen-bonded conformers of the uracil dimer can form stable dipole-bound anions with excess electrons; (ii) uracil dimer can form a covalent anion that has a structure dissimilar from the structures of the neutral dimer; (iii) in the covalent uracil dimer anion the excess electron is localized on one of the uracil molecules and this molecule shows an out-of-plane distortion; (iv) the covalent uracil dimer anion is stable with respect to a vertical electron detachment, but at the level of theory (MP2) used in the calculations the anion is marginally unstable with respect to an adiabatic electron detachment.

Original languageEnglish (US)
Pages (from-to)5784-5790
Number of pages7
JournalJournal of Physical Chemistry A
Volume103
Issue number29
StatePublished - Jul 22 1999

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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