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## Abstract The different mechanisms, rotation, inversion, or intermediate mechanism, by which occur the topomerization of imine systems R~2~ CNX have been studied by applying __ab initio__, B3LYP, and MP2 methods. The effect of a wide variety of substituents __R__ and __X__ on the isomerization pathway have been examined by computing fully optimized structures of the ground and transition states (136 isomers belonging to different imine families were studied and more than 300 transition structures were determined at various levels of theory). Energy barriers have been also obtained and it was found that the groups R and X have a strong influence on the type of mechanism involved and the activation energies. Thus, and depending on the type of substituents, transition state structures related to the following kinds of processes were found: pure inversion, intermediate mechanisms, rotation, and enhanced rotation (hyper‐rotation). In turn, the corresponding activation energies range between very low ( 70 kcal/mol) values. A simple index that allows us to quantify the percentage of inversion or rotation mechanism is proposed. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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Author

Jesús Gálvez; Antonio Guirado

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2009

Language

EN

Field

Chemistry (Physical Sciences)