Ab initio post-Hartree—Fock calculations of the 2-hydroxypyridine/2(1H)-pyridinone system: molecular structures, vibrational IR spectra and tautomeric stability
- 1 August 1994
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 312 (2) , 201-213
- https://doi.org/10.1016/s0166-1280(09)80034-1
Abstract
No abstract availableKeywords
This publication has 37 references indexed in Scilit:
- Temperature-dependent thermodynamic contributions to the relative tautomeric stabilities of nucleic acid basesChemical Physics Letters, 1993
- Ab initio Hartree-Fock and post-Hartree-Fock studies of molecular structures and vibrational spectra of thioformaldehyde and its fluoro, chloro, and bromo derivativesThe Journal of Physical Chemistry, 1993
- Gas-phase tautomeric equilibrium of 2-pyridinone and 2-hydroxypyridine by microwave spectroscopyThe Journal of Physical Chemistry, 1993
- Matrix isolation IR spectroscopy of tautomeric systems and its theoretical interpretation: 2-hydroxypyridine/2(1H)-pyridinoneThe Journal of Physical Chemistry, 1992
- Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF studyJournal of the American Chemical Society, 1992
- Prototropic Tautomerism of Heteroaromatic CompoundsHETEROCYCLES, 1991
- On the tautomerization reaction 2-pyridone ⇌ 2-hydroxypyridine: an ab initio studyChemical Physics Letters, 1990
- Spectroscopy, structure, and proton dynamics of 2-hydroxypyridine and its clusters with water and ammoniaThe Journal of Physical Chemistry, 1989
- Quantum-Mechanical Prediction of Tautomeric EquilibriaPublished by Elsevier ,1986
- Prototropic Tautomerism of Heteroaromatic Compounds: II. Six-Membered RingsPublished by Elsevier ,1963