(((t)Bu2PCH2SiMe2)2N)Re(CCBu(t))2 | 791072-29-2

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: (((t)Bu2PCH2SiMe2)2N)Re(CCBu(t))2
• CAS: 791072-29-2
• 化学式: C₃₄H₇₀NP₂ReSi₂
• 分子量: 797.262
• InChiKey: LJHDEFNIIZAYNG-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：

  3,3-二甲基-1-丁炔 、 (((t)Bu2PCH2SiMe2)2N)ReH4 以 氘代苯 为溶剂， 生成 (((t)Bu2PCH2SiMe2)2N)ReH3(CCBu(t)) 、 (((t)Bu2PCH2SiMe2)2N)Re(CCBu(t))2
  参考文献：
  名称：

  Terminal Acetylenes React to Increase Unsaturation in [(^tBu₂PCH₂SiMe₂)₂N]Re(H)₄

  摘要：

  (PNPtBu)Re(H)(4), where PNPtBu is ((Bu2PCH2SiMe2)-Bu-t)(2)N, reacts at 23 degreesC with RCdropCH (R = Bu-t, SiMe3, Ph) to give first H-2 and mirror-symmetric (PNPtBu)ReH3(CCR), then H-2 and C-2v symmetric (PNPtBu)Re(CCR)(2). The diacetylide compounds show temperature-independent paramagnetism and C-13 and P-31 chemical shifts far beyond their normal values for other (PNPtBu)ReXn, compounds. Single-crystal X-ray diffraction shows very similar structures for the cases R = Ph and R = SiMe3, each having an approximately C-2v geometry with equivalent acetylides with angleC-Re-C approximately 108degrees. No hydride or H-2 ligands are detected in final difference Fourier maps. DFT(B3PW91) calculations give minimum energy geometries of these species, of their products upon adding H-2, and of mechanistically significant analogues [(H2PCH2SiH2)(2)N] ReHnR'(m),H2-m, with n = 0, 2, m = 1, 2, and R' = H or Ph. These calculated geometries, when compared to those from X-ray diffraction, indicate that the isolated compounds have no hydride or H-2 ligands and are thus (PNP)Re-III(CCR)(2), making them more unsaturated than the reagent (PNP)Re-v(H)(4) by two electrons. Triplet state geometries of (PNP)ReXY are calculated and analyzed, as are their frontier orbitals.

  DOI：

  10.1021/om049424i