Cation-pi interaction with transition-metal complex as cation

Abstract

A novel type of cation-pi interaction, where a transition-metal complex cation interacts with a pi-system, is predicted here. The theoretical calculations on the [Co(NH3)(6)](3+)-C6H6 system presented demonstrate that a transition-metal complex cation can interact strongly with pi-systems. The bonding energy obtained with the B3LYP method is 31.34 kcal/mol. In the most stable structure, three NH3 groups from [Co(NH3)(6)](3+) interact with the pi-system of benzene. (C) 1999 Elsevier Science B.V. All rights reserved.