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 language | English (US) |
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Pages (from-to) | 331-342 |
Number of pages | 12 |
Journal | Vibrational Spectroscopy |
Volume | 8 |
Issue number | 3 |
DOIs | |
State | Published - Mar 1995 |
Keywords
- 4(3H)-Pyrimidinone
- 4-Hydroxypyrimidine
- Ab initio calculations
- Infrared spectrometry
- Matrix isolation
ASJC Scopus subject areas
- Spectroscopy