Journal ArticleDOI
Tautomerization of formamide, 2‐pyridone, and 4‐pyridone: an ab initio study
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This article is published in ChemInform.The article was published on 1983-01-04. It has received 52 citations till now. The article focuses on the topics: Ab initio.read more
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Singlet excited-state intramolecular proton tranfer in 2-(2t'-hydroxyphenyl) benzoxazole: Spectroscopy at low temperatures, femtosecond transient absorption, and MNDO calculations.
TL;DR: In this paper, the authors examined intramolecular proton transfer in 2-(2′-hydroxyphenyl)benzoxazole in its electronic S 1 state.
Journal ArticleDOI
Systematic quantum chemical study of DNA‐base tautomers
Manuel Piacenza,Stefan Grimme +1 more
TL;DR: It is found that DFT is not an appropriate method for the tautomers of pyridone and cytosine, and the new SCS‐MP2 approach seems to perform best because it effectively reduces some outliers obtained with standard MP2.
Journal ArticleDOI
Vibrational spectroscopy of 2-pyridone and its clusters in supersonic jets: Structures of the clusters as revealed by characteristic shifts of the NH and C=O bands
TL;DR: In this article, the key functional vibrations of 2-pyridone and its hydrogen-bonded clusters with water, methanol, dioxane, dimethylether, as well as its dimer have been carried out by using infrared-ultraviolet (IR-UV) and stimulated Raman-UV double resonance methods combined with fluorescence detection.
Journal ArticleDOI
Population labeling spectroscopy for the electronic and the vibrational transitions of 2-pyridone and its hydrogen-bonded clusters
TL;DR: In this article, the S1-S0 electronic spectra and vibrational spectra of jet-cooled 2-pyridone (2PY) and its hydrogen bonded clusters, 2PY-H2O, and 2 PY dimer, have been investigated by population labeling and various double-resonant vibration spectroscopies.
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On the mechanism of proton transfer in the 2-hydroxypyridine α 2-pyridone tautomeric equilibrium
Martin J. Scanlan,Ian H. Hillier +1 more
TL;DR: The saddle point for the proton transfer involved in the equilibrium 2-hydroxypyridine α 2-pyridone has been calculated in a 3-21G basis to be 206 kJ mol −1 above the lactim form, for a unimolecular mechanism as mentioned in this paper.
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Journal ArticleDOI
Tautomerization of formamide, 2-pyridone, and 4-pyridone: an ab initio study
TL;DR: In this article, the effects of geometry optimization, polarization functions, correlation energy, and zero-point vibration energy are combined, and the following theoretical estimates are obtained: formimidic acid is 12 kcal/mol less stable than formamide, 2-pyridone is 0.3 kcal/m more stable than 2-hydroxypyridine and 4-hydroxyypyridine is 2.4 kcal/nm more stable.