An excess electron trapped between thymine and adenine. Ab initio study

Abraham F. Jalbout, Kostyantyn Y. Pichugin, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

The theoretical ab initio calculations performed in this work revealed two structural isomers of the anion of the canonical pair of nucleic acid bases, thymine and adenine, where the two bases are separated by more than 7 Å but remain connected via an excess electron localized in the middle of the complex. In both systems the two monomers forming the complex point the positive poles of their dipoles at the electron - a configuration highly unstable for the neutral complex.

Original languageEnglish (US)
Pages (from-to)799-805
Number of pages7
JournalChemical Physics Letters
Volume376
Issue number5-6
DOIs
StatePublished - Jul 31 2003

ASJC Scopus subject areas

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

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