Concurrent phenomena at the reaction path of the \(S_{\mathrm N}2\) reaction \(\mathrm{CH}_3\mathrm{Cl}+F^-\). Information planes and statistical complexity analysis
type: Item
instance of: scholarly article
title: Concurrent phenomena at the reaction path of the \(S_{\mathrm N}2\) reaction \(\mathrm{CH}_3\mathrm{Cl}+F^-\). Information planes and statistical complexity analysis
zbMATH Open document ID: 1361.92082
author: Moyocoyani Molina-Espíritu
author: Rodolfo O. Esquivel
author: J. C. Angulo
author: Jesús S. Dehesa
published in: Entropy
publication date: 2016-05-10T00:00:00Z
review text: Summary: An information-theoretical complexity analysis of the \(S_{\mathrm N}2\) exchange reaction for \(\mathrm{CH}_3\mathrm{Cl}+F^-\) is performed in both position and momentum spaces by means of the following composite functionals of the one-particle density: \textit{D-L} and \textit{I-J} planes and Fisher-Shannon's (FS) and López-Ruiz-Mancini-Calbet (LMC) shape complexities. It was found that all the chemical concepts traditionally assigned to elementary reactions such as the breaking/forming regions (B-B/F), the charge transfer/reorganization and the charge repulsion can be unraveled from the phenomenological analysis performed in this study through aspects of localizability, uniformity and disorder associated with the information-theoretical functionals. In contrast, no energy-based functionals can reveal the above mentioned chemical concepts. In addition, it is found that the TS critical point for this reaction does not show any chemical meaning (other than the barrier height) as compared with the concurrent processes revealed by the information-theoretical analysis. Instead, it is apparent from this study that a maximum delocalized state could be identified in the transition region which is associated to the charge transfer process as a new concurrent phenomenon associated with the charge transfer region (CT) for the ion-complex is identified. Finally it is discussed why most of the chemical features of interest (e.g., CT, B-B/F) are only revealed when some information-theoretic properties are taken into account, such as localizability, uniformity and disorder.
Mathematics Subject Classification ID: 92E20
Mathematics Subject Classification ID: 94A15
zbMATH DE Number: 6578368
zbMATH Keywords: information theory
zbMATH Keywords: statistical complexity
zbMATH Keywords: chemical reactions
Wikidata QID: Q58362947
describes a project that uses: GAUSSIAN
MaRDI profile type: Publication
full work available at URL: https://doi.org/10.3390/e15104084
OpenAlex ID: W2155724860
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DOI: 10.3390/E15104084
description: scientific article; zbMATH DE number 6578368