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Theoretical study on the reaction mechanism of formation of 3,5‐diacetyl‐1,4‐dihydrolutidine
Author(s) -
Teramae Hiroyuki,
Y. Maruo Yasuko
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24105
Subject(s) - chemistry , ab initio , diacetyl , computational chemistry , gas phase , reaction mechanism , molecular orbital , elementary reaction , aqueous solution , molecule , kinetics , organic chemistry , catalysis , physics , quantum mechanics
We have studied the reaction path of the formation of 3,5‐diacetyl‐1,4‐dihydrolutidine (DL1), 3,5‐dibenzoyl‐1,4‐dihydro‐2,6‐dimethylpyridine, and 2,6‐dibenzoyl‐1,4‐dihydro‐3,5‐dimethylpyridine with the ab initio molecular orbital method at HF/3‐21G and HF/6‐31G(d,p) levels. For DL1, we also calculated at MP2/6‐31G(d,p) level. The barrier heights of H 2 O elimination elementary reactions are about 50–60 kcal/mol and quite high in the gas phase, however, this is well agreed with the experimental results that the reaction proceeds in aqueous solutions. © 2012 Wiley Periodicals, Inc.
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