Nakagawa Ayano, Aoyagi Shinobu, Omachi Haruka, Ishino Katsuma, Nishino Makiko, Rio Jeremy, Ewels Chris, Shinohara Hisanori
Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan.
Department of Information and Basic Science, Nagoya City University, Nagoya 467-8501, Japan.
R Soc Open Sci. 2018 Sep 19;5(9):181015. doi: 10.1098/rsos.181015. eCollection 2018 Sep.
Our trifluoromethyl functionalization method enables the dissolution and isolation of missing metallofullerenes of Gd@C(CF) . After multi-stage high-performance liquid chromatography purification, Gd@C(CF) and two regioisomers of Gd@C(CF) are isolated. X-ray crystallographic analysis reveals that all of the isolated metallofullerenes react with CF groups on pentagons of the -symmetry C cages. Highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of these trifluoromethylated derivatives, estimated by absorption spectra, are in the range 0.71-1.06 eV, consistent with density functional calculations.
我们的三氟甲基官能化方法能够溶解并分离出缺失的Gd@C(CF)金属富勒烯。经过多级高效液相色谱纯化后，分离出了Gd@C(CF)以及Gd@C(CF)的两种区域异构体。X射线晶体学分析表明，所有分离出的金属富勒烯都与具有对称C笼的五边形上的CF基团发生反应。通过吸收光谱估算，这些三氟甲基化衍生物的最高占据分子轨道-最低未占据分子轨道能隙在0.71-1.06 eV范围内，与密度泛函计算结果一致。
