| 卟吩内氢迁移反应的理论研究 |
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| 引用本文： | 廖玉婷,马思渝.卟吩内氢迁移反应的理论研究[J].化学学报,2003,61(8):1226-1231. |
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| 作者姓名： | 廖玉婷 马思渝 |
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| 作者单位： | 北京师范大学化学系,北京,100875 |
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| 基金项目： | 国家自然科学基金 (No.2 9992 590 1 )资助项目 |
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| 摘 要： | 用B3LYP/6-31G~(* *)方法计算卟吩内氢迁移反应中的反应物、产物、中间体 、过渡态及其二级鞍点的结构与能量、结果表明，分步反应历程的几率较大，与实 验的预测一致，同时对几种理论研究的结果进行了分析比较。
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| 关 键 词： | 卟吩 P 过渡态理论 结构 反应机理 |
| 修稿时间： | 2002年11月3日 |
Theoretical Study on the Transfer Reaction of Inner Hydrogen Atoms in Porphine |
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| Institution: | Department of Chemistry, Beijing Normal University |
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| Abstract: | The structures and energies of reactant, product, intermediate, transition-state, and second-order saddle-point in the transfer reaction of inner hydrogen atoms in porphine are calculated by using B3LYP/6-31G ** method under certain symmetry restriction. The results show that the probability of asynchronous mechanism is larger than that of synchronous mechanism via a second-order saddle-point, which is consistent with experiment. Meanwhile, the calculated results of several kinds of theoretical methods previously are discussed. |
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| Keywords: | inner hydrogen atom transfer (NH tautomerization) structure trans-PH 2 cis-PH 2 TS-PH 2 SS-PH 2 B3LYP |
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