The uracil dimer and trimer covalent anions: An ab initio study

Abraham F. Jalbout, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

In this work, we present new structures for both the uracil dimer anion (U2-) and trimer anion (U3-) calculated at the MP2/6-31++G** level of theory. In these systems, the excess electron is localized at only one uracil unit in a π-state and that molecule shows some off-plane distortion leading to higher anion stabilization. In both structures excess electron attachment leads to the formation of a stable covalent anion, with electron affinity values of 0.25, 0.05 eV for U2 and U3, respectively. Experimental implications in relation to the calculated data are also discussed.

Original languageEnglish (US)
Pages (from-to)209-214
Number of pages6
JournalChemical Physics Letters
Volume420
Issue number1-3
DOIs
StatePublished - Mar 10 2006

ASJC Scopus subject areas

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

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