Theoretical Study on Cooperative Effects between the Hydrogen Bonding and Anion-Π Interactions in Ternary Complexes of C6H6-M-YBBY (M= F-, Cl- and Y= CN, CO, F)

A DFT calculation was carried out on the ternary complex formed C6H6-M-YBBY (M= F-, Cl- and Y=CN, CO, F). The cooperative effect between the hydrogen-bonding and anion… Π interactions were investigated. Theresult shows that the H…M and anion …Π interactions are strengthened in the ternary complex in comparison withthose in the corresponding binary system. The cooperativity is negative for all the ternary complexes. This means thatboth of the interactions, hydrogen bond and anion…, are reinforced and the cooperativity effects occur. Thecooperativity effect of anion…  interaction on the hydrogen bond is more pronounced than that of the hydrogen bondinteraction on the anion… interaction for the ternary system. The obtained natural bond orbital (NBO) parametersshow that in all systems the charge transfer takes place from anion to ring.

کلیدواژه ها:

Cooperative ، Interaction energy ، Ternary system ، NBO