Correlations between ab initio and experimental data for isolated H-bonded complexes of water with nitrogen bases

G. Maes, J. Smets, L. Adamowicz, W. McCarthy, M. K. Van Bael, L. Houben, K. Schoone

Research output: Contribution to journalArticle

33 Scopus citations

Abstract

Correlations between selected ab initio predicted and experimentally observed properties of 1:1 H-bonded complexes of pyridines, pyrimidines, and imidazoles with water are investigated. Relationships are found between the experimental properties of proton affinity and water frequency shift, and the ab initio calculated bond distances, interaction energies and water frequency shifts. It is also found that well-defined relations can be established between calculated and observed properties for the pyridine complexes, but these cannot be reliably extended to the other N-base systems. The similarities demonstrate that the presently available ab initio methods are useful in predicting the experimental behaviour of H-bonded systems, but only for closely related molecules.

Original languageEnglish (US)
Pages (from-to)315-322
Number of pages8
JournalJournal of Molecular Structure
Volume410-411
DOIs
StatePublished - Jan 1 1997

Keywords

  • Ab initio calculations
  • Hydrogen bonding
  • Water complexes

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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