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中文摘要：
采用密度泛函方法（DFT）在M06-2X／def2-TZVPP//B3LYP／def2-TZVPP＋ZPE水平下，对以开环的（η5-C5H7）2Ru为前驱体生成闭环（η5-C5H5）2Ru的各种可能的反应路径进行了详细的研究．最终确定其反应机理为：（η5-C5H5）2Ru的一个η5-C5H7发生端碳成键的成环反应形成（η3-C5H7）Ru（η5-C5H7），经过两步氢原子迁移到Ru原子上，之后脱掉一个氢气分子形成（η5-C5H7）Ru（η5-C5H7），而后另一个η5-C5H7再重复成环并进行两步氢迁移以及氢气分子消除而得到最终的产物（η5-C5H5）2Ru．
英文摘要：
We investigated the reaction mechanism of producing（ η5-C5 H5 ）2Ru from（η5-CsH7 ）2Ru by theo- retical calculations using density functional theory（DFY） method at the MO6-2X/def2-TZVPP//B3LYP/def2- TZVPP＋ZPE level. Firstly, aη5-C5 H7 of （η5-C5 H7 ）2 Ru undergoes the cyclization by the carbon-carbon bond formation and produces （ η3-C5 H7 ） Ru （ η5-C5H7 ）, then, after the two steps of hydrogen migration, dehydro- genation occurs and produces （η5-C5 Hs ）Ru（η5 -C5H7 ）. Subsequently, the other η5-C5 H7 repeats the cycliza- tion, hydrogen migration and dehydrogenation. Finally, the （η5-C5H5）2Ru is obtained.
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