Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7(+) system.

The mobility and rearrangement of the C4H7(+) system over Chabazite were studied using ab initio molecular dynamics. The results indicated the high mobility of the cations, which can rearrange within picosecond time intervals. Experimental studies of nucleophilic substitution supported the theoretical findings.