A B3LYP study of proton transfer path within a complex of benzene radical cation and water cluster

We demonstrated the theoretical study of the proton transfer path from the complex C6H6+(H2O)4 to the complex C6H5+(H2O)4 with the planar cyclic geometry of (H2O)4H+. The proton transfer and redistribution from π to σ of theradical electron proceed separately not simultaneously.