Structural changes of hydrogen bonded hexagonal trimers upon ionization

S. J. Knak Jensen, I. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Hexagonal trimers, (QH)3, formed from the monomers QH = (NH3, H2O, and HF) are investigated by ab initio quantum chemical geometry optimizations. All trimers have three hydrogen bonds, which decrease in length as the electronegativity of Q increases. The structures of the cations, (QH)3/+, are also determined. The hexagonal structure of the trimers is absent in the cations, which have two hydrogen bonds of shorter length than found in the trimer. The length of the hydrogen bonds in the cations decrease with increasing electronegativity of Q. The structures of the cations may be described as open chain complexes of the form Q-[HQH]+- QH.

Original languageEnglish
Pages (from-to)263-267
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume488
DOIs
Publication statusPublished - Oct 1 1999

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trimers
Ionization
Cations
Hydrogen
Positive ions
cations
ionization
Electronegativity
Hydrogen bonds
hydrogen
hydrogen bonds
monomers
Monomers
optimization
Geometry
geometry

Keywords

  • Ab initio geometry optimization
  • Cyclic trimers
  • Hydrogen bonding
  • Molecular cations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Structural changes of hydrogen bonded hexagonal trimers upon ionization. / Knak Jensen, S. J.; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 488, 01.10.1999, p. 263-267.

Research output: Contribution to journalArticle

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