Unconventional Electronic Structure and Chlorination/Dechlorination Mechanisms of #1911C64 Fullerene

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• 作者：Jing-Shuang Dang ; Wei-Wei Wang ; Xiang Zhao ; Shigeru Nagase
• 刊名：Inorganic Chemistry
• 出版年：2016
• 出版时间：July 18, 2016
• 年：2016
• 卷：55
• 期：14
• 页码：6827-6829
• 全文大小：244K
• 年卷期：0
• ISSN：1520-510X

文摘

We report a computational work on the electronic structure and derivatization of ^#1911C₆₄. By means of computations based on density functional theory, we find that ^#1911C₆₄ in states of closed-shell singlet (CS), open-shell singlet (OS), and triplet are iso-energetic with an energy difference less than 0.1 kcal mol^–1. The regioselective chlorine additions on CS, OS, and triplet C₆₄ are studied, and the formation of experimentally observed C₆₄Cl₄ and C₆₄Cl₈ have been successfully elucidated for the first time. In addition, the dechlorination processes of formed chlorofullerenes are also explored. In contrast to the radical Cl addition, the reverse reaction is a themolysis process, and the decomposition sequence is proved to be simply determined by the C–Cl bond length.