Computational modeling of the structure of large molecules: I. molecule C60H12 and cluster C852

Abstract

Structural parameters of dodecahydro-Buckminster fullerene C60H12 and its derivative, the carbon cluster C852 consisting of a central C60 dodecaradical and twelve peripheral C60 diradicals connected by eighteen-C≡C-C≡C-bridges, are calculated using a PM3 quantum-chemical method. The C60H12 molecule and the central fragment of the cluster each contain eight quasiaromatic six-membered rings with bond lengths of 1.38 and 1.43 A. The calculations we performed using the GAMESS package and an original algorithm for diagonalization of dense symmetric matrices.