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

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...

Full description

Bibliographic Details
Main Authors: Saadullah G. Aziz, Osman I. Osman, Shaaban A. Elroby, Rifaat H. Hilal
Format: Article
Language:English
Published: MDPI AG 2015-11-01
Series:International Journal of Molecular Sciences
Subjects:
imidazole-4-acetic acid
tautomerization
long-range
dispersion
Online Access:http://www.mdpi.com/1422-0067/16/11/25959

Similar Items

Similar Items