General Papers
Theoretical Study on Reaction Mechanism ofLutidine Derivative Formation
2015 Volume 14 Issue 2 Pages 30-35
Details
2015 Volume 14 Issue 2 Pages 30-35
The reaction mechanism of lutidine derivative formation, 3, 5-diacetyl-1, 4-dihydro-2, 6-Dimethylpyridine, 3, 5-dibenzoyl-1, 4-dihydro-2, 6-dimethylpyridine and 3, 5-dibenzoyl-1, 4-dihydro-2, 6-diphenyl-pyridine from the corresponding β-diketone is studied by using B3LYP/6-31G** level and partly MP2/6-31G** level. The optimized structures and the transition state structures of all the elementary reactions are calculated. The activation energy of the elementary reaction of the formation of reaction intermediate FLUORAL-P is greatly reduced from 47.15 kcal/mol to 25.35 kcal/mol at PCM MP2/6-31G** level when adding one H2O molecule.
