Adducts AnC60Hn: Electro-optical properties and quantum chemical calculation data

Experimental studies of electro-optical Kerr effect in solution detect variations in the molecular behavior of adducts AnC 60Hn (n=1, 2...6) synthesized by fullerene reactions with the charged (lithium precursor) and neutral (primary amine) nucleophiles. Theoretical analysis of two corresponding structure compounds (adducts A1 and A2) performed by quantum chemical semi-empirical method AM1 shows a difference in the charge distribution for A1 and A2 and a significant difference in polarity of adducts A1 and A2 with the same addend numbers, which may be responsible for the observed peculiarities in electro-optical behavior of styrene-fullerene and amine-fullerene derivatives.