Density functional theory and ab-initio computational study of the 2- hydroxypyridine/2-pyridone system

A comparison with FT-IR data from matrix isolation experiments

A. Dkhissi, L. Houben, J. Smets, Ludwik Adamowicz, G. Maes

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

The tautomeric equilibrium 2-hydroxypyridine mutually implies 2-pyridone was observed in a low-temperature Ar matrix. The infrared spectra of the tautomers were analysed and assigned using DFT/(B3-LYP and B3-PW91)/6-31 ++G** and RHF/6-31++G** methods. The molecular parameters (rotational constants and dipole moments) are calculated with different methods and compared with recent gas-phase microwave data. The rotational constants and dipole moments predicted using the DFT method agree much better with the experimental results than the parameters predicted at the HF level. The energy difference for the tautomeric equilibrium and the tautomerization constant were calculated and these parameters are compared with recent theoretical and experimental predictions.

Original languageEnglish (US)
Pages (from-to)215-227
Number of pages13
JournalJournal of Molecular Structure
Volume484
Issue number1-3
DOIs
StatePublished - Jun 8 1999

Fingerprint

Dipole moment
Discrete Fourier transforms
Density functional theory
isolation
density functional theory
dipole moments
matrices
moments
Gases
Experiments
tautomers
Microwaves
Infrared radiation
infrared spectra
vapor phases
microwaves
Temperature
predictions
2-hydroxypyridine
energy

Keywords

  • Ab-initio methodology
  • DFT calculations
  • Matrix-isolation
  • Tautomerism

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Density functional theory and ab-initio computational study of the 2- hydroxypyridine/2-pyridone system : A comparison with FT-IR data from matrix isolation experiments. / Dkhissi, A.; Houben, L.; Smets, J.; Adamowicz, Ludwik; Maes, G.

In: Journal of Molecular Structure, Vol. 484, No. 1-3, 08.06.1999, p. 215-227.

Research output: Contribution to journalArticle

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