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1 Bulletin of the Polish Academy of Sciences. Chemistry

1 1998

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Electrostatic models for electronically inverse hosts

Rohmer M.-M., Benard M., Blaudeau J.-P.

Bulletin of the Polish Academy of Sciences. Chemistry

1998

Vol. 46, No. 3

331-347

Ab initio Hartree-Fock calculations have been carried out in order to get a better understanding of the formation and stability of inclusion and encapsulation complexes. The "electronically inverse" host anions known to encapsulate anionic species are formed in solution by means of a template mechanism that tends to maximize the electrostatic potential at the place of the guest anion. A correlation is provided between the topology of the host and its Molecular Electrostatic Potential (MEP) distribution that explains from simple geometric considerations the differences between electronically normal and electronically inverse hosts, and shows that the host cage tends to get adapted not only to the shape of the guest molecule, but also to its electrostatic potential distribution.