Kinetic stability of metallofullerenes as predicted by the bond resonance energy model
Kinetic stability of metallofullerenes as predicted by the bond resonance energy model
复制标题
DOI：
10.1039/b100238o
复制
发表时间：
2001-01-01
影响因子：
3.3
通讯作者：
Aihara, J
中科院分区：
文献类型：
--
作者：
Aihara, J
内嵌金属富勒烯由带负电荷的富勒烯笼和其中的一个或多个金属阳离子组成，最小键共振能（min BRE）被证明是预测金属富勒烯动力学稳定性程度的有用指标。发现到目前为止提取和结构鉴定的所有金属富勒烯都具有带负电荷的碳笼，其最小BRE > -0.100 \beta\。所有可分离或可萃取的金属富勒烯在这个意义上被认为不仅是热力学稳定的，而且是动力学稳定的。值得注意的是，一些用于形成金属富勒烯的碳笼在失去负电荷时在动力学上非常不稳定。所有具有-1至-6形式电荷的C-84的分子阴离子被预测为动力学稳定的，最小BRE > -0.100 \beta\。
Endohedral metallofullerenes consist of a negatively charged fullerene cage and one or more metal cations within it. The minimum bond resonance energy (min BRE) proved to be a useful index for predicting the degree of kinetic stability of metallofullerenes. It was found that all metallofullerenes so far extracted and structurally identified have a negatively charged carbon cage with a min BRE > -0.100 \beta\. All isolable or extractable metallofullerenes are then presumed to be not only thermodynamically but also kinetically stable in this sense. It is noteworthy that some of the carbon cages employed for the formation of metallofullerenes are kinetically very unstable when they are deprived of negative charge. All molecular anions of C-84 with -1 to -6 formal charges are predicted to be kinetically stable with a min BRE > -0.100 \beta\.