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

Access to Document

10.1021/ct2001842

Cite this

@article{4ee17136971746a7b5f8c003a7dfcec3,

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",

year = "2011",

month = jun,

day = "14",

doi = "10.1021/ct2001842",

language = "English",

volume = "7",

pages = "1704--1711",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "6",

}

TY - JOUR

T1 - Nature of chemical interactions from the profiles of electron delocalization indices

AU - García-Revilla, Marco

AU - Popelier, Paul L A

AU - Francisco, Evelio

AU - Martín Pendás, Ángel

PY - 2011/6/14

Y1 - 2011/6/14

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

SN - 1549-9618

VL - 7

SP - 1704

EP - 1711

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

Access to Document

Fingerprint

Cite this