Abstract
ABSTRACT Quantum-chemical computations are reported for hexa-sulfobutyl fullerenes C60((CH2)4SO3H)6 (FC4S). FC4S represent novel water-soluble fullerene derivatives with an enhanced radical scavenging activity and also possible potential for materials science. The computations have been carried out with the standard version of the PM3 semiempirical quantum-chemical method. It is found out that the lowest among the computed eight FC4S species has the structural pattern already observed for C60Cl6. However, a larger-scale search is at present prevented by the demands on computational resources.
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