Institute for Chemical Physics and Department of Chemistry, State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, Xi'an 710049, China.
Inorg Chem. 2012 Nov 5;51(21):11223-5. doi: 10.1021/ic3014514. Epub 2012 Oct 9.
Quantum-chemical calculations reveal that metallic carbide endohedral fullerene Y(2)C(2)@C(84) possesses a novel fullerene cage, C(1)(51383)-C(84), with one pair of pentagon adjacencies. One of the encapsulated yttrium atoms is located on the adjacent pentagons, while the other stays on a hexagonal ring in the fullerene cage. As one of numerous metallic carbide endohedral fullerenes, Y(2)C(2)@C(1)(51383)-C(84) is the first example that violates the well-known isolated pentagon rule (IPR). More interestingly, compared with the fact that Sc(2)C(2)@C(84) has a conventional IPR-satisfying cage, D(2d)(51591)-C(84), Y(2)C(2)@C(84) utilizes the novel fullerene cage C(1)(51383)-C(84) with one pair of pentagon adjacencies.
量子化学计算表明，金属碳化物笼内嵌富勒烯 Y(2)C(2)@C(84) 具有一个新颖的富勒烯笼 C(1)(51383)-C(84)，其中有一对五边形相邻。被包裹的钇原子中的一个位于相邻的五边形，而另一个则位于富勒烯笼中的六边形环上。作为众多金属碳化物笼内嵌富勒烯之一，Y(2)C(2)@C(1)(51383)-C(84) 是第一个违反著名的孤立五边形规则 (IPR) 的实例。更有趣的是，与 Sc(2)C(2)@C(84) 具有常规满足 IPR 的笼 D(2d)(51591)-C(84) 相比，Y(2)C(2)@C(84) 利用了具有一对五边形相邻的新颖富勒烯笼 C(1)(51383)-C(84)。
