The Thermodynamic and Kinetic Properties of 2-Hydroxypyridine/2-Pyridone Tautomerization: A Theoretical and Computational Revisit
The gas-phase thermal tautomerization reaction between 2-hydroxypyridine (2-HPY) and 2-pyridone (2-PY) was investigated by applying 6-311++G** and aug-cc-pvdz basis sets incorporated into some density functional theory (DFT) and coupled cluster with singles and doubles (CCSD) methods. The geometrica...
| Main Authors: | , , , , |
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| Format: | Online |
| Language: | English |
| Published: |
MDPI
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5133892/ |