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An Attractive Interaction between the π-Cloud of C 6 F 6 and Electron-Donor Atoms

1997; American Chemical Society; Volume: 62; Issue: 14 Linguagem: Inglês

10.1021/jo970125v

1520-6904

Ibón Alkorta, Isabel Rozas, José Elguero,

Advanced Chemical Physics Studies

A theoretical study of the possible interaction of the π-cloud of hexafluorobenzene (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 the 6-31G** and 6-311++G** basis sets. The topology of the electron density of the complexes has been characterized using the AIM methodology. The characteristics of the electron density and molecular electrostatic potential maps of benzene and hexafluorobenzene have been compared. Finally, the results obtained from a search in the Cambridge Structural Database system of this kind of interaction are shown.