cyanoethynyl radical | 62435-43-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: cyanoethynyl radical
• 英文别名: Cyanoacetylene radical
• CAS: 62435-43-2
• 化学式: C₃N
• 分子量: 50.0397
• InChiKey: URBHYAWCGWIELS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  4
• 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：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  prop-2-ynenitrile 在 氨 作用下， 以 gaseous matrix 为溶剂， 26.9 ℃ 、40.0 Pa 条件下， 生成 methylenenitrenium cation 、 cyanoethynyl radical 、 iminovinylidene
  参考文献：
  名称：

  Isomers and reactivity of C3N+: an experimental study

  摘要：

  The C3N+ ion, generated by electron impact on HC3N and C4N2 and as a product in several ion-molecule reactions, was found to exist in two isomeric forms: CCCN+ and cylic C3N+. These forms were distinguished by their different reactivities with a range of neutral reagents in a selected-ion flow tube (SIFT). Isomeric identification was made by reference to existing ab initio calculations. The most reactive isomer, CCCN+, was the major form (greater-than-or-equal-to 90%) of the C3N+ ion from all sources of production examined and was found to undergo collision-rate reactions with most of the neutral molecules studied. c-C3N+ was much less reactive, which implies an activation barrier in its reactions as it is the higher energy form. Product distributions are reported for the reactions of CCCN+, and rate coefficients for the reactions of both isomers with H-2, CH4, NH3, H2O, N2, O2, CO, C2H2, HCN, CO2, and C2N2 at 300 +/- 5 K are also given.

  DOI：

  10.1021/ja00049a054

文献信息

• Photochemistry of Cyanoacetylene at 193.3 nm
  作者：Kanekazu Seki、Maoqi He、Renzhang Liu、Hideo Okabe

  DOI：10.1021/jp952787z

  日期：1996.1.1

  the region from 190 to 255 nm with a resolution of 1 nm. The photochemistry of CA at 193.3 nm has been studied using a quadrupole mass spectrometer and a Fourier transform infrared spectrometer for product analysis. From the photolysis of HC3N−D2 and HC3N−CD4 mixtures and a plateau value of 0.3 for the quantum yield (QY) of DC3N (C3N + D2 → DC3N + D), it is concluded that the main dissociation process

  氰基乙炔（CA）是泰坦大气中重要的次要成分，存在于星际介质中。已经在190nm至255nm的范围内以1nm的分辨率测量了CA的吸收截面。已经使用四极质谱仪和傅里叶变换红外光谱仪研究了193.3 nm处CA的光化学，用于产物分析。根据HC 3 N-D 2和HC 3 N-CD 4混合物的光解作用，DC 3 N（C 3 N + D 2 →DC 3 N + D）的量子产率（QY）的平稳值为0.3 ，结论是主要的离解过程是HC 3 N + hν→H + C ^ 3 0.30±0.05 QY和次要处理N是HC 3 N + ħ ν→c ^ 2 H带一个QY + CN等于或小于0.02。剩下的过程是形成亚稳态CA（三重态或卡宾）。CA的光解引起明显的压力降低和随之形成的薄雾。CA消失的QY为4.5±0.5，远高于联乙炔（QY = 2.0±0.5）和乙炔（QY = 2.3）。CA中快速形成的雾气可以解释在泰
• Matrix-isolated products of cyanoacetylene dissociation
  作者：Robert Kołos、Jacek Waluk

  DOI：10.1016/s0022-2860(96)09573-7

  日期：1997.6

  The photolysis at 193 and 222 nm of matrix-isolated cyanoacetylene yields isocyanoacetylene, identified by its stretching fundamentals. Another carbene isomer, HNCCC, has been tentatively identified. The possibility of CCCN radical detection is discussed. (C) 1997 Elsevier Science B.V.
• Isomers and reactivity of C3N+: an experimental study
  作者：Simon Petrie、Kathryn M. McGrath、Colin G. Freeman、Murray J. McEwan

  DOI：10.1021/ja00049a054

  日期：1992.11

  The C3N+ ion, generated by electron impact on HC3N and C4N2 and as a product in several ion-molecule reactions, was found to exist in two isomeric forms: CCCN+ and cylic C3N+. These forms were distinguished by their different reactivities with a range of neutral reagents in a selected-ion flow tube (SIFT). Isomeric identification was made by reference to existing ab initio calculations. The most reactive isomer, CCCN+, was the major form (greater-than-or-equal-to 90%) of the C3N+ ion from all sources of production examined and was found to undergo collision-rate reactions with most of the neutral molecules studied. c-C3N+ was much less reactive, which implies an activation barrier in its reactions as it is the higher energy form. Product distributions are reported for the reactions of CCCN+, and rate coefficients for the reactions of both isomers with H-2, CH4, NH3, H2O, N2, O2, CO, C2H2, HCN, CO2, and C2N2 at 300 +/- 5 K are also given.