Carbocation-π interaction with Car-Parrinello molecular dynamics: Ab initio molecular dynamics investigation of complex of methyl cation with benzene

To examine more stable state of carbocation-π complex, six models of benzene-methyl cation system are studied by Car-Parrinello molecular dynamics simulation, showing that inter-conversions among different models of C6H6CH3+ complex are possible for the carbocation-π interaction. Thus, a dynamic relationship among the different models is first constructed in our studies.