Phenomenological description of selected elementary chemical reaction mechanisms: An information-theoretic study
2009; Elsevier BV; Volume: 374; Issue: 7 Linguagem: Inglês
10.1016/j.physleta.2009.12.018
ISSN1873-2429
AutoresRodolfo O. Esquivel, N. Flores-Gallegos, Cristina Iuga, Edmundo Carrera, J. C. Angulo, J. Antolín,
Tópico(s)Computational Drug Discovery Methods
ResumoThe information-theoretic description of the course of two elementary chemical reactions allows a phenomenological description of the chemical course of the hydrogenic abstraction and the SN2 identity reactions by use of Shannon entropic measures in position and momentum spaces. The analyses reveal their synchronous/asynchronous mechanistic behavior.
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