Interaction of fullerenes and other p systems has been identified as an important issue in materials chemistry. Pure carbon systems �buckycatchers� have been studied1,2, however heterocyclic compounds, such as phthalocyanines and subphthalocyanines are more relevant as building blocks in light-harvesting modules. We studied the formation of adducts of various boron subphthalocyanines with C60 using computational methods with the CAM-B3LYP functional that provides for more accurate description of long-range interactions. Because of the size of the systems, 6-31+G(d) was chosen as the basis set to allow for inclusion of diffuse Gaussian functions and polarization while keeping the system manageable. We found that adducts form with intermolecular distances of less than 4 �, which indicates interaction between the subphthalocyanine and the fullerene. The interaction stronger for subphthalocyanines that are better electron donors. Influence of the electronic structure of tested subphthalocyanines and their analogues on the energy of C60-subphthalocyanine interaction will be discussed.References(1) M�ck-Lichtenfeld, C.; Grimme, S.; Kobryn, L.; Sygula, A. Phys. Chem. Chem. Phys. 2010  , 12, 7091.(2) Wong, B. M. J. Comput. Chem. 2009  , 30, 51�56.

Study of boron subphthalocyanine adducts with fullerene C<sub>?60</sub>?

248th National Meeting (2014)

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Study of boron subphthalocyanine adducts with fullerene C?60?

Study of boron subphthalocyanine adducts with fullerene C_?60?