Proton transfer in the ethylene-hydronium ion complex

Walter H. Jones, Paul G. Mezey, Imre G. Csizmadia

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Ab initio SCF molecular orbital calculations were conducted at the STO-3G level for an extensive domain of the potential energy surface for the ethylene-hydronium ion complex. The minimal energy species has a relative stability of 20 kcal mol-1, and is held together by a hydrogen that is directed perpendicularly to the center of the double bond. This bonding hydrogen is attached to the oxygen at a distance of 0.07 Å longer than that in the water molecule, with an oxygen-ethylene distance of 2.7 Å. There is a single well in the proton-transfer potential energy curve, the energy rising monotonically as the proton is shifted from oxygen to ethylene. When the ethylene-oxygen distance is extended to 3.1 Å, a double well develops. Perturbations of the equilibrium geometry give evidence of a transient species with a "bifurcated hydrogen bond" of 7 kcal mol-1. Geometries and charge distributions are reported, and the results compared with the corresponding ethylenewater complexes.

Original languageEnglish
Pages (from-to)85-92
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume22
Issue number1-5
DOIs
Publication statusPublished - Mar 1985

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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