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 (Q280609): Difference between revisions
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Property / author: Q280608 / rank | |||
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Property / author: Jesús S. Dehesera / rank | |||
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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. | |||
Property / 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. / rank | |||
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Property / Mathematics Subject Classification ID: 92E20 / rank | |||
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Property / Mathematics Subject Classification ID: 94A15 / rank | |||
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Property / zbMATH DE Number: 6578368 / rank | |||
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information theory | |||
Property / zbMATH Keywords: information theory / rank | |||
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statistical complexity | |||
Property / zbMATH Keywords: statistical complexity / rank | |||
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chemical reactions | |||
Property / zbMATH Keywords: chemical reactions / rank | |||
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Property / Wikidata QID: Q58362947 / rank | |||
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Property / describes a project that uses: GAUSSIAN / rank | |||
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Property / MaRDI profile type: MaRDI publication profile / rank | |||
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Property / full work available at URL | |||
Property / full work available at URL: https://doi.org/10.3390/e15104084 / rank | |||
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Property / OpenAlex ID: W2155724860 / rank | |||
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Property / cites work | |||
Property / cites work: Measures of statistical complexity: why? / rank | |||
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Property / cites work: Q5801644 / rank | |||
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Property / cites work: Some features of the López-Ruiz-Mancini-Calbet (LMC) statistical measure of complexity. / rank | |||
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Property / cites work: Statistical complexity and disequilibrium / rank | |||
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Property / cites work: Fisher-Shannon plane and statistical complexity of atoms / rank | |||
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Property / cites work: Computational Complexity / rank | |||
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Property / cites work: Science from Fisher Information / rank | |||
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links / mardi / name | links / mardi / name | ||
Latest revision as of 23:07, 11 July 2024
scientific article
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English | 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 |
scientific article |
Statements
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 (English)
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10 May 2016
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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.
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information theory
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statistical complexity
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chemical reactions
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