Dipole-bound excess-electron states of adenine tautomers. A theoretical ab initio study

G. H. Roehrig, N. A. Oyler, Ludwik Adamowicz

Research output: Contribution to journalArticle

68 Scopus citations

Abstract

Ab initio calculations performed in this work render a near-zero but positive electron affinity of the major N(9)H tautomer of adenine. However, the electron affinity of the N(7)H tautomer, which has not been detected in the gas phase but coexists with the N(9)H tautomer in the polar solution, is predicted to be equal to 0.12 eV. ln both cases the excess electron is bonded to the dipole field of the molecule. No conventional stable `valence' anionic states have been found. Due to a significant difference between the predicted electron affinities of the N(7)H and N(9)H tautomers, one should expect a noticeable shift in the tautomeric equilibrium when electrons attach to adenine molecules in the gas phase.

Original languageEnglish (US)
Pages (from-to)14285-14289
Number of pages5
JournalJournal of physical chemistry
Volume99
Issue number39
DOIs
StatePublished - Jan 1 1995

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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