A quantum-chemical study of the structure of methanofullerene C61H2

Hartree-Fock (basis sets 3G to 6-31 G**) and density functional (DFT/PBE and DFT/B3LYP) calculations of methanofullerene C61H2 showed the molecule to contain the cis1-cis2-eq2-tr-3 and cis1-cis3-tr-4-tr2-tr1 conjugation branches, in which bond lengths alternated and bond length changes were damped, Double bond lengths were shown to increase in the series cis1, eq2, eq1, tr4, tr1, tr2, tr3, cis3, and cis2. General and specific characteristics of bond length variations in the methanofullerene series C61H2, C-61(COOEt)(2), C-61(COOMe)[P(O)OMe2], C-61(P(S)OMe)(2), C-61(P(O)OMe)(2), and C-61(CN)(2) were revealed.