Molecular Orbital (CNDO/2 and MINDO) Calculations on Protonated Deoxyribonucleic Acid Bases. The Effects of Base Protonation on Intermolecular Interactions

Frank Jordan, Henry Dirk Sostman

Research output: Contribution to journalArticle

41 Scopus citations

Abstract

The electronic reorganization accompanying monoprotonation of DNA bases was examined employing all-valence-electron SCF molecular orbital methods, σ as well as π reorganization upon protonation is evident in all four bases. Stacking and hydrogen-bonding interactions were calculated including monopole-monopole, monopole-induced dipole, and dispersion terms between the various bases in their neutral and monoprotonated states for all possible combinations. The intermolecular interactions are invariably move favorable for half-protonated pairs (i.e., one base protonated) than for neutral pairs. Stacking interactions are always unfavorable in doubly protonated pairs (i.e., both bases protonated).

Original languageEnglish (US)
Pages (from-to)6544-6554
Number of pages11
JournalJournal of the American Chemical Society
Volume95
Issue number20
DOIs
StatePublished - Oct 1 1973

ASJC Scopus subject areas

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

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