I. Alkorta et al., AN ATTRACTIVE INTERACTION BETWEEN THE PI-CLOUD OF C6F6 AND ELECTRON-DONOR ATOMS, Journal of organic chemistry, 62(14), 1997, pp. 4687-4691
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.