Electrostatic models for electronically inverse hosts

• Autorzy: Rohmer M.-M. , Benard M. , Blaudeau J.-P.
• Konferencja: From Large Molecules to Nanostructures / sympozjum (II ; 30-31.10.1997. ; Paris, France)
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

electrostatic potentials; host-guest complexes

• Wydawca: Centrum Upowszechniania Nauki PAN
• Czasopismo: Bulletin of the Polish Academy of Sciences. Chemistry
• Rocznik: 1998
• Tom: Vol. 46, No. 3
• Strony: 331--347
• Opis fizyczny: Bibliogr. 26 poz.

Twórcy

autor

Rohmer M.-M.

autor

Benard M.

autor

Blaudeau J.-P.

• Laboratoire de Chimie Quantique, UMR 7551, CNRS and Universite Louis Pasteur, F-67000 Strasbourg, France