Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes

Riet Ramaekers, Linda Houben, Ludwik Adamowicz, Guido Maes

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The correlations between experimental and DFT(B3LYP)/6-31++G** calculated parameters for a series of closed H-bonded complexes between a water molecule and a purine or pyrimidine base were investigated. Regular relationship was observed between the calculated H-bond distance and the H-bond angle. It was shown that the DFT(B3LYP)/6-31++G** method is a very suitable method to predict trends in the parameters related to H-bonding.

Original languageEnglish (US)
Pages (from-to)185-197
Number of pages13
JournalVibrational Spectroscopy
Volume32
Issue number2
DOIs
StatePublished - Sep 26 2003

Keywords

  • Closed H-bonded complexes
  • DFT(B3LYP)/6-31++G** calculations
  • Matrix-isolation FT-IR spectroscopy

ASJC Scopus subject areas

  • Spectroscopy

Fingerprint Dive into the research topics of 'Correlations between experimental and DFT(B3LYP)/6-31++G** H-bonding parameters for closed X⋯H-O⋯H-N (X = N, O or S) H-bonded complexes'. Together they form a unique fingerprint.

Cite this