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Inside Cover, Volume 33, Issue 30
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23160
Subject(s) - cover (algebra) , volume (thermodynamics) , function (biology) , computer science , electron , combinatorics , physics , information retrieval , chemistry , mathematics , thermodynamics , nuclear physics , biology , engineering , mechanical engineering , evolutionary biology
By means of the joint use of electron localization function and Thom's catastrophe theory, a theoretical analysis of the energy profile for the hetero‐Diels‐ Alder reaction of 4‐methoxy‐1,2‐ benzoquinone and methoxyethylene has been carried out, as presented on page 2400 by Patricio González‐Navarrete and colleagues. This analysis permits finding a relationship between the electron localization function topology and the evolution of the bond breaking/forming processes and electron pair rearrangements through the reaction progress in terms of the different ways of pairing up the electrons.