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Entropy 2013, 15(10), 4084-4104; doi:10.3390/e15104084

Concurrent Phenomena at the Reaction Path of the SN2 Reaction CH3Cl + F. Information Planes and Statistical Complexity Analysis

1,2,* , 2,3
1 Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, México D.F. 09340, Mexico 2 Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, Granada 18071, Spain 3 Departamento de Física Atómica, Molecular y Nuclear, Universidad de Granada, Granada 18071, Spain
* Author to whom correspondence should be addressed.
Received: 7 June 2013 / Revised: 22 August 2013 / Accepted: 27 August 2013 / Published: 26 September 2013
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An information-theoretical complexity analysis of the SN2 exchange reaction for CH3Cl + F is performed in both position and momentum spaces by means of the following composite functionals of the one-particle density: D-L and 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.
Keywords: information theory; statistical complexity; chemical reactions information theory; statistical complexity; chemical reactions
This is an open access article distributed under the Creative Commons Attribution License (CC BY) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Molina-Espíritu, M.; Esquivel, R.O.; Angulo, J.C.; Dehesa, J.S. Concurrent Phenomena at the Reaction Path of the SN2 Reaction CH3Cl + F. Information Planes and Statistical Complexity Analysis. Entropy 2013, 15, 4084-4104.

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