Oniom (MP2 : PM3) study of C-60-water complex

摘要

The ONIOM (MP2:PM3) model in combination with local implementation of MP2 single-point energy evaluation was used to model the C-60-water complex. In agreement with experimental data, stabilization of the complex can be described in terms of interaction between the lone electron pair of water oxygen and pi*-orbitals of fullerene with electron correlation being the most important contribution to the complex stabilization. It was found that for qualitatively correct description of C-60-water complex geometry it is essential to have at least 12 carbon atoms of C-60 molecule and water molecule in high MP2 ONIOM layer and use a basis set of at least 6-31+G(d,p) quality. (C) 2003 Wiley Periodicals, Inc. [References: 34]