The role of the CN vibration in the activated dynamics of LiNC (sic) LiCN isomerization in an argon solvent at high temperatures

PL Garcia-Muller and R Hernandez and RM Benito and F Borondo, JOURNAL OF CHEMICAL PHYSICS, 141, 074312 (2014).

DOI: 10.1063/1.4892921

The isomerization between CN-Li and Li-CN in an argon bath provides a paradigmatic example of a reaction in a solvent with tunable coupling. In previous work, we found that the rates exhibited a turnover with the density of the argon bath in the limit that the CN bond was held fixed P. L. GarciaMuller, R. Hernandez, R. M. Benito, and F. Borondo, J. Chem. Phys. 137, 204301 (2012). Here, we report the effect of the CN bond vibration on the dynamics and the persistence of the turnover. As hypothesized earlier, the CN bond is indeed weakly coupled with the reaction path despite the presence of the argon cage. (C) 2014 AIP Publishing LLC.

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