Comparison of ab initio HF/6-31G**, HF/6-31 + + G** and MP2/6-31G** calculated infrared spectra of 4(3H)-pyrimidinone and 4-hydroxypyrimidine with matrix isolation spectra

Leszek Lapinski, Maciej J. Nowak, Andrzej Leś, Ludwik Adamowicz

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

The results of ab initio calculations of infrared (IR) spectra of 4-hydroxypyrimidine and 4(3H)-pyrimidinone are reported. The vibrational spectra computed at the HF/6-31G**, HF/6-31 + + G** and MP2/6-31G** levels of theory were found to reproduce well the experimental IR spectra of the Ar matrix isolated species. However, neither the enlargement of the basis set, with respect to the 6-31G** set, nor partial account for the electronic correlation effects at the MP2 level were found to provide any considerable improvement of the predictions of the IR spectra.

Original languageEnglish (US)
Pages (from-to)331-342
Number of pages12
JournalVibrational Spectroscopy
Volume8
Issue number3
DOIs
StatePublished - Mar 1995

Keywords

  • 4(3H)-Pyrimidinone
  • 4-Hydroxypyrimidine
  • Ab initio calculations
  • Infrared spectrometry
  • Matrix isolation

ASJC Scopus subject areas

  • Spectroscopy

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