| 9-氯-9-硼芴与NaBH4反应的理论研究 |
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| 引用本文： | 雷依波,翟高红,唐宗薰王育彬,文振翼,史启祯. 9-氯-9-硼芴与NaBH4反应的理论研究[J]. 化学学报, 2006, 64(15): 1528-1536 |
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| 作者姓名： | 雷依波 翟高红 唐宗薰王育彬 文振翼 史启祯 |
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| 作者单位： | 西北大学化学系陕西省物理无机化学重点实验室 西安710069(雷依波，翟高红，唐宗薰，史启祯)，西北大学现代物理研究所 西安710069(王育彬，文振翼) |
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| 基金项目： | 国家自然科学基金(No.20473060)，西北大学科学研究基金(No.03NW18)资助项目. |
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| 摘 要： | 采用密度泛函理论研究了9-氯-9-硼芴与NaBH4反应的机理, 优化得到了10个中间体和12个过渡态, 并确定了可能的反应通道. 计算结果表明: 主反应通道包含了6个中间体和5个过渡态, 决速步活化能为80.35 kJ•mol－1, 9-硼芴并非反应势能面上最稳定的中间体. 解释了实验上不能成功分离出稳定中间体9-硼芴的原因.
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| 关 键 词： | 9-氯-9-硼芴 NaBH4 DFT 反应机理 |
| 收稿时间： | 2005-12-05 |
| 修稿时间： | 2005-12-052006-04-11 |
Theoretical Study on the Reaction of 9-Chloro-9-borafluorene and NaBH4 |
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| LEI,Yi-Bo,ZHAI,Gao-Hong,TANG,Zong-Xun,WANG,Yu-Bin,WEN,Zhen-Yi,SHI,Qi-Zhen. Theoretical Study on the Reaction of 9-Chloro-9-borafluorene and NaBH4[J]. Acta Chimica Sinica, 2006, 64(15): 1528-1536 |
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| Authors: | LEI Yi-Bo ZHAI Gao-Hong TANG Zong-Xun WANG Yu-Bin WEN Zhen-Yi SHI Qi-Zhen |
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| Affiliation: | (Department of Chemistry, Shaanxi Key Laboratory of Phsico-Inorganic Chemistry, Northwest University, Xi'an, Shaanxi 710069)
(Institute of Modern Physics, Northwest University, Xi'an, Shaanxi 710069) |
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| Abstract: | The mechanism of the reaction of 9-chloro-9-borafluorene and NaBH4 has been investigated by density functional theory. The optimized geometries of ten intermediates and twelve transition states were obtained and possible reaction pathways were found. Calculation results indicate that the more possible reaction pathway includes six intermediates and five transition states, the higtest active energy Ea which decides the reaction velocity is 80.35 kJ•mol－1, and that 9-borafluorene is not the most stable intermediate. The reason that the intermediate 9-borafluorene can not be successfully separated experimentally is explained. |
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| Keywords: | 9-chloro-9-borafluorene NaBH4 DFT reaction mechanism |
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