((l3-oxidaneylidyne)methyl-13C)borane | 145144-04-3

• 英文名称: ((l3-oxidaneylidyne)methyl-13C)borane
• CAS: 145144-04-3
• 化学式: CBO
• 分子量: 39.8104
• InChiKey: SEDJKFXXCVUAQN-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  硼烷 、 C13取代的一氧化碳 以 neat (no solvent, solid phase) 为溶剂， 生成 ((l3-oxidaneylidyne)methyl-13C)borane
  参考文献：
  名称：

  The boron-carbon monoxide molecule

  摘要：

  The BCO molecule, prepared by the reaction of boron atoms with CO, has been trapped in solid neon and argon matrices at 4 K. The X-band electron spin resonance (ESR) spectra in the two matrices were analyzed to show that its ground electronic state is 4-SIGMA, with a zero-field-splitting parameter D = 0.074 cm-1. Hyperfine splittings observed for the B-10, B-11 and C-13 nuclei indicate that the three spins are predominantly on the boron atom. Ab initio calculations, at both the SCF and MBPT(2) levels, find the lowest state of both BCO and BOC to be 4-SIGMA+, but the carbonyl is about 70 kcal/mol more stable than BOC. The calculated spin density on boron in BCO is 0.81 au compared to the experimental value of approximately 0.83 au. Also, calculated harmonic vibrational frequencies for the two molecules are quite different, and the distinctive C-O stretching frequency calculated to lie at 2101 cm-1 for BCO was observed in an argon matrix at 2091 cm-1. The resultant picture of bonding in BCO is almost that of a classic Lewis acid-base bonded complex with the three spins distributed in essentially P-pi-2 and sp-sigma orbitals on boron.

  DOI：

  10.1021/j100160a039

文献信息

• OCBBCO:  A Neutral Molecule with Some Boron−Boron Triple Bond Character
  作者：Mingfei Zhou、Nobuko Tsumori、Zhenhua Li、Kangnian Fan、Lester Andrews、Qiang Xu

  DOI：10.1021/ja026257+

  日期：2002.11.1

  Molecules that contain boron-boron multiple bonds are extremely rare due to the electron-deficient nature of boron. Here we report experimental and theoretical evidence of a neutral OCBBCO molecule with some boron-boron triple bond character. The molecule was produced and unambiguously characterized by matrix isolation infrared spectroscopy. Quantum chemical calculations indicate that the molecule has a linear singlet ground state with a very short boron-boron bond length.