C,3-(CH3)2-1,2-C2B3H3 | 183955-99-9

• 英文名称: C,3-(CH3)2-1,2-C2B3H3
• 英文别名: 1,2-Me2-1,5-C2B3H3
• CAS: 183955-99-9
• 化学式: C₄H₉B₃
• 分子量: 89.5485
• InChiKey: PNRAYVVMCBWDIE-ZXZARUISSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  tetraborane 、 丙炔 以 neat (no solvent) 为溶剂， 生成 C,3-(CH3)2-1,2-C2B3H3 、 1,5-(CH3)2-1,2-C2B3H3 、 1,5-C2B3H3-2,3-(CH3)2
  参考文献：
  名称：

  Existence of C,3-Me₂-closo-1,2-C₂B₃H₃ Refuted by the Ab Initio/IGLO, GIAO-MP2/NMR Method. Attempted Repetition of the Synthesis

  摘要：

  The B-11 chemical shift assignment for the closo-carborane C,3-Me2-1,2-C2B3H3 structure (1a or 1b) is refuted by ab initio/IGLO, GIAO/NMR evaluations. Attempts to reproduce the literature NMR data by examining the computed chemical shifts of many alternative structures failed. Rearrangement of the 1,2-C2B3H5 isomer into the much more stable 1,5-C2B3H5 is computed to involve only a modest energy barrier. Repetition of the thermal (but not the electric discharge) experiments failed to give a compound with the spectroscopic data reported earlier. The original experimental data remain unexplained. Nevertheless, the elimination of the C,3-Me(2)-1,2-C2B3H3 structural assignment removes the sole exception to four established structural patterns of closo-carboranes: (a) carbons tend to occupy sites with the lowest coordination, (b) carbons tend to be nonadjacent in the most thermodynamically stable closo-carboranes, (c) the B-11 NMR of boron atoms with exo-terminal alkyl groups are always found at lower field than those of otherwise identical boron atoms with exo-terminal hydrogens, and (d) exo-terminal delta(H-1)'s normally parallel the delta(B-11) of the boron nuclei to which they are bound.

  DOI：

  10.1021/ic960360g

文献信息

• A New Isomer of C₂B₃H₅, C,3-Dimethyl-1,2-dicarbaclovopentaborane(5)
  作者：Russell N. Grimes

  DOI：10.1021/ja00957a047

  日期：1966.3
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.2, 5.1, page 165 - 176
  作者：

  DOI：——

  日期：——
• Carboranes from Diborane and Acetylene in an Electric Discharge
  作者：Russell N. Grimes

  DOI：10.1021/ja00961a009

  日期：1966.5