| 135145-52-7

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• CAS: 135145-52-7
• 化学式: C₃H₂OS
• 分子量: 86.1143
• InChiKey: AOUVGVOMEHNGHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.08
• 重原子数：
  5.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  生成 羰基硫 、 乙炔 、 羰基硫 、 乙炔 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  气相团簇离子（OCS：C2H2）+的亚稳解离和光解离动力学

  摘要：

  The dynamics of dissociation of (OCS:C2H2)+ have been examined by using mass-analyzed ion kinetic energy spectrometry (MIKES). Kinetic energy release distributions for the dissociations were determined by analysis of the MIKES peak shapes. Metastable dissociation yields OCS+ and C2H2S+ as the ionic products of the cluster ion bond cleavage and a sulfur ion transfer reaction, respectively. The latter channel is exothermic by more than 25 kcal/mol, and the kinetic energy release distribution is highly nonstatistical. Ab initio calculations on the ground-state reactants and products of the S+-transfer reaction indicate that although the thioketene structure is the lowest energy isomer of C2H2S+, the alternative isomeric species, thiirene molecular ion, is also permitted by the thermochemistry of the reaction. Photodissociation experiments were performed in the photon energy range 2.1-3.5 eV, using a crossed laser beam-ion beam geometry. The photodissociation cross section increases apparently smoothly from about 8 x 10(-20) cm2 at 2.1-eV photon energy to 4 x 10(-18) cm2 at 3.5 eV. The ionic products formed in this energy range are OCS+ and C2H2+, which appear in an essentially constant ratio of 6:1. Analysis of the angular distributions of the OCS+ and C2H2+ photoproducts indicates that both dissociation channels arise from excitation to a repulsive excited state. Analysis of the kinetic energy release distributions provides an upper limit to the cluster bond dissociation energy of about 1.15 eV and suggests a sulfur-carbon bonding interaction in the cluster ion. These results are supported by ab initio calculations, which indicate a bond dissociation energy of 0.875 eV, and that the most stable form of (OCS:C2H2)+ is with near sigma-bonding between the S atom of OCS and one of the carbons of C2H2.

  DOI：

  10.1021/j100174a055