| 1253975-86-8

• CAS: 1253975-86-8
• 化学式: C₂₃H₄₂GeO₅ReSi₂
• 分子量: 713.551
• InChiKey: ACSHKJVHZQTCOO-UHFFFAOYSA-N

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：

  十羰基二铼 、 bis(di-tert-butylmethylsilyl)germane 以 苯 为溶剂， 生成
  参考文献：
  名称：

  Electronic Structure of Bis(silyl)carbon-, Bis(silyl)silicon-, and Bis(silyl)germanium-Centered Radicals (R₃Si)₂XE^• (E = C, Si, Ge; X = H, Re(CO)₅, F): EPR and DFT Studies

  摘要：

  Group 14 element bis(silyl)-substituted radicals (R3Si)(2)XE center dot(E = C, Si, Ge; X = Re(CO)(5), F) and (R3Si)(1-Ad)HC center dot have been studied by EPR spectroscopy and Dry calculations. The significant difference in the kinetic stability at 240 K of the hydrogen-substituted persistent C-centered and analogous short-lived Si- and Ge-centered radicals is explained by different decay mechanisms: H abstraction for E = C and dimerization for E = Si, Ge. The H-1(alpha) and Si-29(beta) hyperfine coupling constants (hfcc) in these radicals have dominating negative spin-polarization (SP) contribution; thus, they have a negative sign. In contrast, in the E-substituted radical, where a(F) results from spin delocalization and positive SP contribution, it has a positive sign. For Si-centered radicals it has been shown by calculations that the H-1(alpha) and Si-29(beta) hfcc's result from a combination of direct and spin-polarization mechanisms, which vary as a function of the degree of pyramidality around F. As the geometry around E changes from planar to pyramidal, the contribution of the direct mechanism increases and the contribution of spin polarization decreases. The hydrogen-substituted C radicals are planar (Sigma theta(C) = 360.0 degrees), in contrast to the analogous Si and Ge radicals, which are slightly pyramidal (Sigma theta(Si) = 354.1 degrees and Sigma theta(Ge) = 355.5 degrees). Both (R3Si)(2)XE center dot species (E = Si, Ge; X = Re(CO)(5)) are planar around E.

  DOI：

  10.1021/om100812b