氮化硅自由基 | 122259-90-9

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 各种混合金属/非金属
• 中文名称: 氮化硅自由基
• 英文名称: silicin nitride radical
• 英文别名: Aminosilane
• CAS: 122259-90-9
• 化学式: H₂NSi
• 分子量: 44.1081
• InChiKey: OBFQBDOLCADBTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.97
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  氮化硅自由基 、 乙炔 生成 silaisocyanoacetylene
  参考文献：
  名称：

  Synthesis of the Silaisocyanoacetylene Molecule

  摘要：

  The hitherto elusive silaisocyanoacetylene molecule (HCCNSi)-a member of the silaisocyanide family-has been synthesized for the first time through the reaction of the silicon nitride radical (SiN) with acetylene (C2H2) in the gas phase under single collision conditions. Compared to the isoelectronic reaction of the cyano radical (CN) with acetylene, the replacement of the carbon atom in the cyano group by an isovalent silicon atom has a pronounced effect on the reactivity. Whereas the silicon nitride radical was found to pass an entrance barrier and adds with the nitrogen atom to the acetylene molecule, the cyano radical adds barrierlessly with the carbon atom forming the HCCH(NSi) and HCCH(CN) intermediates, respectively. These structures undergo hydrogen loss to form the linear silaisocyanoacetylene (HCCNSi) and cyanoacetylene molecules (HCCCN), respectively. Therefore, the isovalency of the silicon atom was found to bear little resemblance with the carbon atom having a dramatic effect not only on the reactivity, but also on the reaction mechanism, thermochemistry, and chemical bonding of the isoelectronic silaisocyanoacetylene and cyanoacetylene products, effectively reversing the thermodynamical stability of the nitrite versus isonitrile and silanitrile versus isosilarutrile isomer pairs.

  DOI：

  10.1021/ja305569k