Influence of the structure of fullerene molecules on their clusterization in the crystalline matrix

The influence of the processes occurring during clusterization of fullerene molecules in solutions on their nonlinear optical properties has been considered. A new derivative of fullerene C60, namely, monofulleropyrrolidine containing a specific group, which is known as sterically hindered phenol, has been analyzed using the previously proposed criteria, i.e., an empirical criterion, which is involved in the analysis of the emission spectrum of the frozen solution, and a theoretical criterion, which is based on the quantumchemical calculation. The performed experimental investigations of the frozen solution of this fullerene derivative in toluene completely confirmed the conclusions following from the results of theoretical calculations and demonstrated a low efficiency of the clusterization of fullerene molecules in this solution and, correspondingly, a low efficiency of its nonlinear optical response. It has been shown that quantum-chemical calculations can serve as the basis for prior testing of possible fullerene derivatives for the subsequent controllable chemical synthesis of a derivative with required properties. © Pleiades Publishing, Ltd., 2009.