Dynamics of Carbonium Ions Solvated by Molecular Hydrogen: CH5+(H2)n (n = 1, 2, 3)

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Science  07 Jul 1995:
Vol. 269, Issue 5220, pp. 57-59
DOI: 10.1126/science.269.5220.57


The dynamics of the carbonium ion (CH5+), a highly reactive intermediate with no equilibrium structure, was studied by measuring the infrared spectra for internally cold CH5+(H2)n(n = 1, 2, 3) stored in an ion trap. First-principle molecular dynamics methods were used to directly simulate the internal motion for these ionic complexes. The combined experimental and theoretical efforts substantiated the anticipated scrambling motion in the CH5+ core and revealed the effect of the solvent molecular hydrogen in slowing down the scrambling. The results indicate the feasibility of using solvent molecules to stabilize the floppy CH5+ ion in order to make it amenable to spectroscopic study.