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- DOI: 10.1021/ct2001842
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Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices
Garcia-Revilla, Marco; Popelier, Paul L A; Francisco, Evelio; Martin Pendas, Angel
JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2011;7(6):1704-1711.
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Full-text held externally
- DOI: 10.1021/ct2001842
Abstract
We analyze the behavior of the profiles of delocalization indices (DIs) between relevant pairs of atoms along reaction coordinates for a set of model chemical processes. A relationship between the topology of the DI and the nature of the underlying chemical change is reported. As shown, exponential shapes correspond to the traditional category of repulsive/nonbonded interactions, while sigmoidal profiles signal the formation/breaking of chemical links.