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A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals

 
Authors
Abdol Reza Hajipour, Morteza Karimzadeh, Saman Jalilvand, Hossein Farrokhpour, Alireza Najafi Chermahini
Publication date
2014/7/7
Journal name
Computational and Theoretical Chemistry
Publisher
Elsevier
Description
Abstract A detailed study on tautomerism of diacetyl monoxime (DAMO) was performed 
using M06-2X/6-311++ G (d, p) and B3LYP/6-311++ G (d, p) levels of theory. Kinetic, 
thermodynamic, structural and also spectral data of the most stable tautomers of DAMO were 
calculated. The results showed that the tautomer 1 was more stable than the other possible 
tautomers at both levels of theory. Then, interconversion of most stable tautomers to each 
other was surveyed using internal rotation and proton transfer (PT) routes through ...

 

Publications
Month/Season: 
July
Year: 
2014