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Adducts AnC60Hn: Electro‐optical Properties and Quantum Chemical Calculation Data

Abstract Experimental studies of electro‐optical Kerr effect in solution detect variations in the molecular behavior of adducts A n C60Hn (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.