| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5388887 | Chemical Physics Letters | 2007 | 5 Pages |
Abstract
A theoretical (absolute) scale is proposed to categorize the pericyclic/pseudopericyclic nature of bonding at transition states. Such a scale is based on the electron localization function (ELF), a local measure of Pauli repulsion. Its usefulness is illustrated for settling the nature of bonding of ten cycloaddition transition states associated to the reaction between ethylene and formaldehyde and buta-1,3-dien-one and simple substituted derivatives.
Related Topics
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Authors
E. Chamorro, R. Notario, J.C. Santos, P. Pérez,