Local minima conformations of the Sc3N @C-80 endohedral complex: Ab initio quantum chemical study and suggestions for experimental verification

摘要

The results of an ab initio quantum chemical study of the Sc3N@C-80 endohedral complex are reported. The Hartree-Fock (HF) and B3LYP levels of theory were employed in conjunction with STO-3G and 6-31G(d) basis sets to determine the geometry and properties of the local minima conformations of Sc3N cluster inside the C-80 cage. Weak bonding between the Sc3N and C-80 molecule and a number of very close geometry and nearly identical by energy local minima structures can explain the large mobility of the endohedral cluster, but complicate determination of the global minimum structure. The effect of the endohedral cluster on the vibrational spectrum of SC3N@C-80 is revealed. Based on the theoretical infrared (IR) spectra, the experimental method to distinguish local minima structures of Sc3N@C-80 is proposed. (C) 2006 Wiley Periodicals, Inc.