Topological "in-out" isomerism in perhydrogenated fullerenes revisited : C60H58R1R2 with two R groups "in" (R1, R2=H, Me)

• Autorzy: Dodziuk H. , Lukin O. , Nowiński K.
• Języki publikacji: EN

Abstrakty

EN

Molecular mechanics calculation (using MM+, MMX and AMBER force fields) of all constitutional and topological isomers of C60H58R1R2 with R1,R2=H, Me revealed that "in,in" isomers are always the most stable, while the corresponding "out,out" isomers have the biggest energy. Moreover, a substitution of an "in" hydrogen atom by a methyl group in the confined volume of the C60 cage doesn't change, or even lowers, the steric energy. The dependence of steric energy on the distance between the "in" hydrogen atoms (or between the carbon atoms of "in" methyl groups) reveals highly irregular behaviour, for close neighbours, reflecting differences in the energies associated withconsiderable distortions of the fullerane skeleton.

Słowa kluczowe

EN

fullerenes; in-out topological isomerism; molecular mechanics

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1999
• Tom: vol. 73 nr 2
• Strony: 299--306

Twórcy

autor

Dodziuk H.

autor

Lukin O.

autor

Nowiński K.

• Instytut Chemii Organicznej PAN ul. Kasprzaka 44 01-224 Warszawa,