Correlations between experimental matrix-isolation FT-IR and DFT(B3LYP) calculated data for isolated 1:1 H-bonded complexes of water and pyridine or imidazole derivatives

K. Schoone, J. Smets, R. Ramaekers, L. Houben, L. Adamowicz, G. Maes

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Relations between selected experimentally observed matrix isolation FT-IR and/or DFr(B3LYP)/6-31++G** predicted parameters are investigated for a series of 1:1 water complexes of pyridine and imidazole derivatives. Regular correlations are observed for: (i) the experimental and calculated OH stretching frequency shifts; (ii) the ratio between the observed and calculated IR stretching frequencies of the water OH group involved in the hydrogen bond and the proton affinity of the hydrogen bonding site (N atom) of the base; (iii) the H-bond interaction energy and the OH stretching frequency shift; (iv) the calculated OH and N⋯H distances and the interaction energy of the H-bond; and (v) the interaction energy of the H-bond and the square root of the intensity enhancement of the OH stretching mode. These correlations are restricted to structurally similar systems (i.e. to the pyridine or the imidazole analogs). These correlations demonstrate that the DFT(B3LYP) method is very suitable to predict trends in the parameters related to the H-bonding.

Original languageEnglish (US)
Pages (from-to)61-68
Number of pages8
JournalJournal of Molecular Structure
Volume649
Issue number1-2
DOIs
StatePublished - Apr 15 2003

Keywords

  • Correlations between H-bond parameters
  • DFT(B3LYP) calculations
  • Water complexes of pyridine and imidazole analogs

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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