C120O2的分子结构和光谱性质的理论研究

用INDO系列方法研究双笼氧化物C₁₂₀O₂分子可能异构体的结构,两个氧以桥键形式分别加成到两个碳笼上,在两个碳笼中间形成呋喃型五元环结构,有6/6连接和6/5连接两种C₂v构型.计算表明,C₁₂₀O₂两种构型中6/6连接的C₂v构型更稳定,其光谱与实验值相符.双笼氧化物C₁₂₀O₂的形成既缓解了C₆₀O环氧处的角张力,又比C₁₂₀O分子获得了更强的笼间相互作用,两个C₆₀靠两个呋喃型五元环连接在一起.两个碳笼的多位置直接键连使两碳笼距离较近,有较强的相互作用,但仍各自表现出一定的独立性.C₁₂₀O₂可发生分解生成新的化合物.

Theoretical Research on the Structure and Electronic Spectra of Molecule C120O2

The possible structures of the bis-linked fullerene oxide molecule C₁₂₀O₂have been re-cently investigated carefuly with INDO series methods.The tw o oxygen atoms form a bridge type bond and are connected to The edges of 6/5 rings or 6/6 rings of the fullerene cages, which are linked by adjacent furanoid five-membered rings.The calculation results show that Both con-fig urations are of the C-v symmet ry and the latter seems to be more st able.What is more, The latter electronic spect ra are in bet ter agreement with The experimental dat a in comparison with The former.Formation of the bis-linked ful erene oxide C₁₂₀O₂notonly lessened the ang le strength of the C₆₀O epoxide, but also enhanced The interaction of The two fullerene cages linked by two fura-noid five-membered rings.Although The two fullerene cages show a certain independency, The multiple direct connection draw them nearer and cause a st ronger interaction.At last, C₁₂₀O₂can be decomposed to form new compounds.