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American Chemical Society, Journal of Chemical Theory and Computation, 6(7), p. 1704-1711, 2011

DOI: 10.1021/ct2001842

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Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

This paper is available in a repository.
This paper is available in a repository.

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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.