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| 论文编号: |
O120090002 |
| 第一作者所在部门: |
908组 |
| 中文论文题目: |
Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol
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| 英文论文题目: |
Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol
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| 论文题目英文: |
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| 作者: |
霍春芳 Ralf Jackstell; Matthias Beller; 焦海军
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| 论文出处: |
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| 刊物名称: |
Journal Of Molecular Modeling
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| 年: |
2009
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| 卷: |
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| 期: |
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| 页: |
s00894-009-0544-8 |
| 联系作者: |
焦海军 |
| 收录类别: |
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| 影响因子: |
2.018
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| 摘要: |
The Pd-catalyzed telomerization in the presence of phosphine and carbene ligands has been computed. It is shown that the C–C coupling of the less stable complex A with one trans- and one cis-butadiene in syn orientation forms the most stable intermediate B and is favorable both kinetically and thermodynamically. Protonation of B leads to equilibrium of the two most stable isomers of intermediate C. The overall regioselectivity is favored thermodynamically. |
| 英文摘要: |
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| 外单位作者单位: |
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| 备注: |
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关闭窗口 |
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