AN ATTRACTIVE INTERACTION BETWEEN THE PI-CLOUD OF C6F6 AND ELECTRON-DONOR ATOMS

A theoretical study of the possible interaction of the pi-cloud of hex afluorobenzene (C6F6) with several small electron-donor molecules (FH, HLi, :CH2, NCH, and CNH) has been carried out. The calculations have been performed using HF, MP2, and hybrid HF/DFT methods (B3LYP) with t he 6-31G* and 6-311++G** basis sets. The topology of the electron den sity of the complexes has been characterized using the AIM methodology . The characteristics of the electron density and molecular electrosta tic potential maps of benzene and hexafluorobenzene have been compared . Finally, the results obtained from a search in the Cambridge Structu ral Database system of this kind of interaction are shown.