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
- 1 March 1995
- journal article
- Published by Elsevier in Vibrational Spectroscopy
- Vol. 8 (3) , 331-342
- https://doi.org/10.1016/0924-2031(94)00063-m
Abstract
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This publication has 11 references indexed in Scilit:
- Ab initio post-Hartree—Fock calculations of the 2-hydroxypyridine/2(1H)-pyridinone system: molecular structures, vibrational IR spectra and tautomeric stabilityJournal of Molecular Structure: THEOCHEM, 1994
- Ab Initio Calculations of IR Spectra in Identification of Products of Matrix Isolation Photochemistry: Dewar Form of 4(3H)-PyrimidinoneJournal of the American Chemical Society, 1994
- Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic FrequenciesIsrael Journal of Chemistry, 1993
- The infrared spectra of matrix isolated uracil and thymine: An assignment based on new theoretical calculationsSpectrochimica Acta Part A: Molecular Spectroscopy, 1992
- The harmonic frequencies of benzeneChemical Physics Letters, 1992
- Matrix isolation IR spectroscopy of tautomeric systems and its theoretical interpretation: 2-hydroxypyridine/2(1H)-pyridinoneThe Journal of Physical Chemistry, 1992
- Theoretical and matrix-isolation experimental study of the infrared spectra of 5-azauracil and 6-azauracilSpectrochimica Acta Part A: Molecular Spectroscopy, 1991
- Infrared matrix isolation and ab initio studies of 4-oxopyrimidine; separation of the spectra of tautomers based on the phototautomeric effectSpectrochimica Acta Part A: Molecular Spectroscopy, 1990
- IR spectra and phototautomerism of matrix isolated 4-oxopyrimidineJournal of Molecular Structure, 1988
- Matrix isolation studies of nucleic acid constituents. 1. Infrared spectra of uracil monomersJournal of the American Chemical Society, 1983