ON THE PERFORMANCES IN THE EXPLAINING OF CHEMICAL REACTIVITY OF FULLERENES OF ELECTRONIC STRUCTURE RULES

Abstract

Important electronic structure rules like Maximum Hardness Principle, Minimum Polarizability Principle, Minimum Electrophilicity Principle and Minimum Magnetizability Principle found many fields of the chemistry. In the present report, we investigated the validity of the mentioned electronic structure rules in the explaining of the chemical reactivity or stability of fullerenes. For this purpose, important quantum chemical parameters like frontier orbital energies, hardness, electronegativity, softness and electrophilicity for carbon fullerenes (from C20 to C240) were calculated and discussed. As a result, it was shown that none of the electronic construction principles mentioned are fully sufficient. To explain the chemical reactivity of fullerenes, new electronic structure rules or new parameters are required.

Keywords

• electronic structure
• fullerenes
• maximum hardness
• minimum polarizability
• minimum electrophilicity