Impact of internal electron transfer on the structure of C₇₄ encapsulating Sc and La metal atom impurities

Abstract

Abstract Frontier orbital theory as well as the Hückel 4 n + 2 rule are discussed as guiding principles for the design and the interpretation of metallofullerene architecture where systems of the form M i @C 74 (M = Sc, La; i = 1,2) serve as examples. Transfer of electrons from the metal impurities to the fullerene enclosure populates preferentially the low‐lying unoccupied molecular orbitals of the cage. It further tends to induce aromaticity in the C 5 rings neighboring the impurity sites. These observations are used to derive systematically stable structures of the studied mono‐ and dimetallofullerenes. Various geometries and spin states of M 2 @C 74 (M = Sc, La) are considered, and novel ground state candidates are proposed. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007