Electronic Structure Calculations on Endohedral Complexes of Fullerenes: Reminiscences and Prospects

Abstract

The history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses involving simple inorganic substrates is discussed. Next, the focus is switched to author’s involvement with fullerene research that has led to the in silico discovery of endohedral complexes. The predictions of these pioneering theoretical studies are juxtaposed against the data afforded by subsequent experimental developments. The successes and failures of the old and modern quantum-chemical calculations on endohedral complexes are summarized and their remaining deficiencies requiring further attention are identified.

Keywords

• fullerenes
• endohedral complexes
• electronic structure calculations
• host–guest interactions