Peoples' Friendship University of Russia, 117197 Moscow, Russia.
J Mol Model. 2012 Apr;18(4):1409-20. doi: 10.1007/s00894-011-1158-5. Epub 2011 Jul 15.
The cyanation of C(60) to C(60)(CN)(18) and the aziridination of C(60) to C(60)(NH)(9) were studied by an unrestricted broken spin symmetry Hartree-Fock approach implemented in semiempirical codes based on the AM1 technique. The calculations focused on the successive addition of CN and NH moieties to the fullerene cage following the identification of the target cage atoms as those with the highest atomic chemical susceptibilities calculated at each step. The results obtained were analyzed from the viewpoint of the parallelism between these derivatives as well as C(60) fluorides and hydrides. The difference between the first-stage C(60) chlorination and other sterically free processes is discussed.
采用基于 AM1 技术的半经验代码中的无限制断自旋对称 Hartree-Fock 方法研究了 C(60)的氰化反应生成 C(60)(CN)(18)和 C(60)的氮丙啶化反应生成 C(60)(NH)(9)。这些计算集中在根据在每个步骤计算的最高原子化学磁化率来识别目标笼原子之后，将 CN 和 NH 部分连续添加到富勒烯笼上。从这些衍生物以及 C(60)氟化物和氢化物之间的平行性的角度分析了得到的结果。讨论了第一阶段 C(60)氯化与其他无空间位阻过程之间的差异。
