(1,2-bis(diisopropylphosphino)ethane)Pt(SCHCHC(CH3)CH) | 1330530-47-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: (1,2-bis(diisopropylphosphino)ethane)Pt(SCHCHC(CH3)CH)
• 英文别名: (dippe)Pt(SCHCHC(CH3)CH)
• CAS: 1330530-47-6
• 化学式: C₁₉H₃₈P₂PtS
• 分子量: 555.604
• InChiKey: STOJQHRWPZBOJT-LWFKIUJUSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  3-甲基噻吩 、 (dippe)Pt(norbornene)₂ 以 further solvent(s) 为溶剂， 生成 (dippe)Pt(SCHC(CH3)CHCH) 、 (1,2-bis(diisopropylphosphino)ethane)Pt(SCHCHC(CH3)CH)
  参考文献：
  名称：

  Predicting Selectivity in Oxidative Addition of C–S Bonds of Substituted Thiophenes to a Platinum(0) Fragment: An Experimental and Theoretical Study

  摘要：

  Exchange reactions of 2- and 3-cyanothiophene, 2- and 3-methylthiophene, and 2- and 3-methoxythiophene, either with thiophene in the thiaplatinacycle Pt(dippe) (kappa(2)-C,S-C4H4S) or with norbornene in Pt(dippe)(nor)(2), were performed to probe the kinetic and thermodynamic selectivity of the C-S bond activation reactions. Kinetic data were collected by following these reactions by P-31{H-1} NMR spectroscopy. The ground-state energies of the two possible products and the transition-state energies leading to the formation of these products were calculated using density functional theory. The comparison of the predicted selectivities from calculations with the experimentally observed selectivities showed good agreement for thermodynamic selectivity, but only moderate agreement for kinetic selectivity. The reactions with 2-cyanothiophene, 3-cyanothiophene, and 3-methoxythiophene gave kinetic products that were less favored thermodynamically. All of the other substituted thiophenes gave kinetic products that were also preferred thermodynamically. These results indicate that the selectivities seen in the C-S bond activation reactions of substituted thiophenes with the [Pt(dippe)] fragment are initially under kinetic control.

  DOI：

  10.1021/om200352d