Matrix-isolation FT-IR study on the protomeric tautomerism 2-hydroxypyridine⇌2-pyridone
✍ Scribed by J. Smets; G. Maes
- Book ID
- 103029955
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 393 KB
- Volume
- 187
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The vibrational spectrum of 2-hydroxypyridine isolated in an AI matrix was studied using FT-IR spectroscopy. From expcrimental intensities of different pairs of bands assigned to the 2-0x0-(P,) and the 2-hydroxy-(HP*) tautomer respectively, a tautomerization constant of0.40 + 0.10 was calculated at 303 K, in excellent agreement with recent theoretical predictions. However, the Pz form is more abundant in a low temperature matrix than recently suggested by theoretical calculations.
📜 SIMILAR VOLUMES
The saddle point for the proton transfer invohred in the equilibrium 2-hydroxypyridine = 2-pyridone has been calculated in it 3-21G basis to be 206 kJ mol-\* above the hctim form, for a unimo!ecular mechanism. This barrier is estimated to be rc-du=d to 46 kJ mol-l in the self-associated dimer.
2,3-Butanedione (diacetyl) was studied by matrix-isolation and low temperature solid state FT-IR spectroscopy, supported by molecular orbital calculations undertaken at the DFT(B3LYP) and MP2 levels of theory with the 6-311þþG(d,p) basis set. Both in the crystalline phase and in the matrices, the co
## Abstract SCF–MO–LCAO __ab‐initio__ computations were carried out for the four tautomers 2‐pyridone, 2‐hydroxypyridine, 3‐pyridone, and 3‐hydroxypyridine interacting with a water molecule placed at different positions and orientations around each of them. The computed interaction energies were fi