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Moyocoyani Molina-Espíritu, Rodolfo O. Esquivel, Juan Carlos Angulo, Juan Antolín, Cristina Iuga and Jesús S. Dehesa Information-theoretical analysis for the SN2 exchange reaction CH3Cl + F− International Journal of Quantum Chemistry 113

Version of Record online: 17 JUL 2013 | DOI: 10.1002/qua.24510

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Information-theoretical concepts, such as localization, order, and uniformity, offer a unique advantage as a complementary reactivity theory to provide a full description of chemical reactions, revealing chemical aspects of reactions that are not present in the energy-based interpretative approach. These kinds of analyses reveal the concomitant physical processes involved in the reaction: charge transferring, bond breaking, electrostatic equalization, bond forming, and electrostatic repulsion.

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