Gas-Phase Thermal Tautomerization of Imidazole-Acetic Acid: Theoretical and Computational Investigations

The gas-phase thermal tautomerization reaction between imidazole-4-acetic (I) and imidazole-5-acetic (II) acids was monitored using the traditional hybrid functional (B3LYP) and the long-range corrected functionals (CAM-B3LYP and ωB97XD) with 6-311++G** and aug-cc-pvdz basis sets. The roles of the l...

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Detalles Bibliográficos
Autores principales: Aziz, Saadullah G., Osman, Osman I., Elroby, Shaaban A., Hilal, Rifaat H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4661818/
https://www.ncbi.nlm.nih.gov/pubmed/26556336
http://dx.doi.org/10.3390/ijms161125959

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4661818/
https://www.ncbi.nlm.nih.gov/pubmed/26556336
http://dx.doi.org/10.3390/ijms161125959

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