A Comparative Molecular Orbital Study of Protonated Adenine Tautomers and Their Intermolecular Interactions

Frank Jordan, Henry Dirk Sostman

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

Electronic structures of several neutral and protonated adenine tautomers were calculated using the CNDO/2 and MINDO methods. Substantial changes in net atomic charges and σ and π charge distributions and large increases in ionization potentials were noted upon protonation. The effect of protonation on base-base interactions was qualitatively evaluated taking into account monopole-monopole, monopole-induced dipole, and dispersion terms.

Original languageEnglish (US)
Pages (from-to)7898-7902
Number of pages5
JournalJournal of the American Chemical Society
Volume94
Issue number22
DOIs
StatePublished - Nov 1 1972

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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