The Thermodynamic and Kinetic Properties of 2-Hydroxypyridine/2-Pyridone Tautomerization: A Theoretical and Computational Revisit

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...

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Bibliographic Details
Main Authors: Safiyah A. Hejazi, Osman I. Osman, Abdulrahman O. Alyoubi, Saadullah G. Aziz, Rifaat H. Hilal
Format: Article
Language:English
Published: MDPI AG 2016-11-01
Series:International Journal of Molecular Sciences
Subjects:
2-hydroxypyridine
2-pyridone
tautomerization
NBO
NLO
Online Access:http://www.mdpi.com/1422-0067/17/11/1893

Internet

http://www.mdpi.com/1422-0067/17/11/1893

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