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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Detalles Bibliográficos
Autores principales: Hejazi, Safiyah A., Osman, Osman I., Alyoubi, Abdulrahman O., Aziz, Saadullah G., Hilal, Rifaat H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5133892/
https://www.ncbi.nlm.nih.gov/pubmed/27854244
http://dx.doi.org/10.3390/ijms17111893

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5133892/
https://www.ncbi.nlm.nih.gov/pubmed/27854244
http://dx.doi.org/10.3390/ijms17111893

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