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

We made a theoretical study of the proton transfer path from C 6 H 6 + ( H 2 O ) 4 to C 6 H 5 ( H 2 O ) 4 H + with a planar cyclic geometry of (H2O)4H+ by the hybrid density functional B3LYP method. The proton transfer proceeds in a three-step manner. In the first step, the proton in C 6 H 6 + ( H 2 O ) 4 , moves from the terminal H2O molecule in the (H2O)4 cluster to yield a (H2O)3H+ cluster. In the last third step, one H2O molecule leaves from C6H6(OH) in C6H6(OH)(H2O)3H+ to yield a C 6 H 5 ( H 2 O ) 4 H + complex through the H-abstraction by the OH radical. It is found that the proton transfer and redistribution from π to σ of the radical electron proceed separately.