Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework

Eduardo Chamorro, Yolanda Prado, Mario Duque-Noreña, Nestor Gutierrez-Sánchez, Elizabeth Rincón

Resultado de la investigación: Article

Resumen

The sequence of electronic flow rearrangement, as described in terms of electron pair distribution, driving the HCN/CNH isomerization is revisited within the framework of bonding evolution theory approach as provided by the application of Thom’s elementary catastrophe theory to the changes, along the intrinsic reaction coordinate, of the gradient vector field of the electron localization function (ELF). Results provides a unique description of the evolution of the molecular rearrangement in terms of seven structural stability domains featuring six bifurcations, i.e., HCN: 7-F FF UUF-0: CNH, which provide a more detailed rationalization for the recent observation for unusual features concerning the electronic reaction force and force constant profiles of this process. Indeed, it is also revealed that the extremes of the electronic reaction flux profile (i.e., the negative of the instantaneous change of the chemical potential along the reaction path) are associated with the key relevant catastrophes, a fact that highlights the relevance that such a perturbative-based reactivity descriptor exhibits in connection with the study of abrupt changes in the gradient field of the ELF along a given reaction path, and hence, in the interpretation of the electronic activity along the course of chemical reactions.

Idioma originalEnglish
Número de artículo60
PublicaciónTheoretical Chemistry Accounts
Volumen138
N.º4
DOI
EstadoPublished - 1 abr 2019

Huella dactilar

Quantum theory
Isomerization
quantum theory
isomerization
Electrons
electronics
Chemical potential
catastrophe theory
Chemical reactions
gradients
electrons
Fluxes
structural stability
profiles
chemical reactions
reactivity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Citar esto

@article{89fdd2d8d4754ef5b5dea8bbeb234270,
title = "Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework",
abstract = "The sequence of electronic flow rearrangement, as described in terms of electron pair distribution, driving the HCN/CNH isomerization is revisited within the framework of bonding evolution theory approach as provided by the application of Thom’s elementary catastrophe theory to the changes, along the intrinsic reaction coordinate, of the gradient vector field of the electron localization function (ELF). Results provides a unique description of the evolution of the molecular rearrangement in terms of seven structural stability domains featuring six bifurcations, i.e., HCN: 7-F † FF † UUF-0: CNH, which provide a more detailed rationalization for the recent observation for unusual features concerning the electronic reaction force and force constant profiles of this process. Indeed, it is also revealed that the extremes of the electronic reaction flux profile (i.e., the negative of the instantaneous change of the chemical potential along the reaction path) are associated with the key relevant catastrophes, a fact that highlights the relevance that such a perturbative-based reactivity descriptor exhibits in connection with the study of abrupt changes in the gradient field of the ELF along a given reaction path, and hence, in the interpretation of the electronic activity along the course of chemical reactions.",
keywords = "Bonding evolution theory (BET), Catastrophe theory, Electron localization function (ELF), Electronic reaction flux, HCN/CNH isomerization, Structural stability domain (SSD)",
author = "Eduardo Chamorro and Yolanda Prado and Mario Duque-Nore{\~n}a and Nestor Gutierrez-S{\'a}nchez and Elizabeth Rinc{\'o}n",
year = "2019",
month = "4",
day = "1",
doi = "10.1007/s00214-019-2440-3",
language = "English",
volume = "138",
journal = "Theoretical Chemistry Accounts",
issn = "1432-881X",
publisher = "Springer New York",
number = "4",

}

Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework. / Chamorro, Eduardo; Prado, Yolanda; Duque-Noreña, Mario; Gutierrez-Sánchez, Nestor; Rincón, Elizabeth.

En: Theoretical Chemistry Accounts, Vol. 138, N.º 4, 60, 01.04.2019.

Resultado de la investigación: Article

TY - JOUR

T1 - Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework

AU - Chamorro, Eduardo

AU - Prado, Yolanda

AU - Duque-Noreña, Mario

AU - Gutierrez-Sánchez, Nestor

AU - Rincón, Elizabeth

PY - 2019/4/1

Y1 - 2019/4/1

N2 - The sequence of electronic flow rearrangement, as described in terms of electron pair distribution, driving the HCN/CNH isomerization is revisited within the framework of bonding evolution theory approach as provided by the application of Thom’s elementary catastrophe theory to the changes, along the intrinsic reaction coordinate, of the gradient vector field of the electron localization function (ELF). Results provides a unique description of the evolution of the molecular rearrangement in terms of seven structural stability domains featuring six bifurcations, i.e., HCN: 7-F † FF † UUF-0: CNH, which provide a more detailed rationalization for the recent observation for unusual features concerning the electronic reaction force and force constant profiles of this process. Indeed, it is also revealed that the extremes of the electronic reaction flux profile (i.e., the negative of the instantaneous change of the chemical potential along the reaction path) are associated with the key relevant catastrophes, a fact that highlights the relevance that such a perturbative-based reactivity descriptor exhibits in connection with the study of abrupt changes in the gradient field of the ELF along a given reaction path, and hence, in the interpretation of the electronic activity along the course of chemical reactions.

AB - The sequence of electronic flow rearrangement, as described in terms of electron pair distribution, driving the HCN/CNH isomerization is revisited within the framework of bonding evolution theory approach as provided by the application of Thom’s elementary catastrophe theory to the changes, along the intrinsic reaction coordinate, of the gradient vector field of the electron localization function (ELF). Results provides a unique description of the evolution of the molecular rearrangement in terms of seven structural stability domains featuring six bifurcations, i.e., HCN: 7-F † FF † UUF-0: CNH, which provide a more detailed rationalization for the recent observation for unusual features concerning the electronic reaction force and force constant profiles of this process. Indeed, it is also revealed that the extremes of the electronic reaction flux profile (i.e., the negative of the instantaneous change of the chemical potential along the reaction path) are associated with the key relevant catastrophes, a fact that highlights the relevance that such a perturbative-based reactivity descriptor exhibits in connection with the study of abrupt changes in the gradient field of the ELF along a given reaction path, and hence, in the interpretation of the electronic activity along the course of chemical reactions.

KW - Bonding evolution theory (BET)

KW - Catastrophe theory

KW - Electron localization function (ELF)

KW - Electronic reaction flux

KW - HCN/CNH isomerization

KW - Structural stability domain (SSD)

UR - http://www.scopus.com/inward/record.url?scp=85064604610&partnerID=8YFLogxK

U2 - 10.1007/s00214-019-2440-3

DO - 10.1007/s00214-019-2440-3

M3 - Article

AN - SCOPUS:85064604610

VL - 138

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 4

M1 - 60

ER -