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Quantum chemical study on the thermal rearrangements of HNCRCR'CO
Author(s) -
YongHong Li,
SanGuo Hong
Publication year - 1996
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19960140203
Subject(s) - chemistry , mindo , quantum chemical , group (periodic table) , thermal , quantum , computational chemistry , activation energy , cope rearrangement , photochemistry , stereochemistry , molecule , quantum mechanics , thermodynamics , organic chemistry , physics
MINDO/3 molecular orbital theory has been used to study the thermal rearrangements of HNCRCR'CO. The results obtained show that the activation energy of this rearrangement depends on the migrating group R and the group R'.