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首页> 外文期刊>Chinese science bulletin >Mechanism of skeletal reorganization of 1,6-enynes catalyzed by GaCl_3
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Mechanism of skeletal reorganization of 1,6-enynes catalyzed by GaCl_3

机译：GaCl_3催化1，6-烯炔的骨架重组机理

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摘要

The mechanism of skeletal reorganization of 1,6-enynes catalyzed by GaCl_3 has been studied with the density functional method at the density functional method at the B3LYP/6-31G level. The structures and energies of the stationary points were calculated to identify the activation barriers. The transition states were testified with vibration analysis and IRC calculations. The results of calculation show that the conversion of 1,6-enynes is a step-wise reaction. The whole reaction process is formation and migration of three-membered cycle involving a three-center and two-electron (3c-2e) bond. High stereoselectivity of the reaction is in good agreement with experimental results.
机译：在密度泛函方法中，在B3LYP / 6-31G水平上，用密度泛函方法研究了GaCl_3催化的1，6-烯炔的骨架重组机理。计算固定点的结构和能量以识别激活障碍。通过振动分析和IRC计算验证了过渡态。计算结果表明1，6-烯炔的转化是逐步反应。整个反应过程是涉及三中心和两电子（3c-2e）键的三元循环的形成和迁移。该反应的高立体选择性与实验结果很好地吻合。

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