Nature of chemical interactions from the profiles of electron delocalization indices

Marco García-Revilla; Paul L A Popelier; Evelio Francisco; Ángel Martín Pendás

doi:10.1021/ct2001842

Nature of chemical interactions from the profiles of electron delocalization indices

Marco García-Revilla, Paul L A Popelier, Evelio Francisco, Ángel Martín Pendás

Research output: Contribution to journal › Article › peer-review

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. © 2011 American Chemical Society.

Original language	English
Pages (from-to)	1704-1711
Number of pages	7
Journal	Journal of Chemical Theory and Computation
Volume	7
Issue number	6
DOIs	https://doi.org/10.1021/ct2001842
Publication status	Published - 14 Jun 2011

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title = "Nature of chemical interactions from the profiles of electron delocalization indices",

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. {\textcopyright} 2011 American Chemical Society.",

author = "Marco Garc{\'i}a-Revilla and Popelier, {Paul L A} and Evelio Francisco and {Mart{\'i}n Pend{\'a}s}, {\'A}ngel",

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AU - García-Revilla, Marco

AU - Popelier, Paul L A

AU - Francisco, Evelio

AU - Martín Pendás, Ángel

PY - 2011/6/14

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N2 - 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. © 2011 American Chemical Society.

AB - 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. © 2011 American Chemical Society.

U2 - 10.1021/ct2001842

DO - 10.1021/ct2001842

M3 - Article

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SP - 1704

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JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 6

ER -

Nature of chemical interactions from the profiles of electron delocalization indices

Abstract

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