trifluoromethane sulfide | 83193-05-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: trifluoromethane sulfide
• 英文别名: trifluoromethanethiolate
• CAS: 83193-05-9
• 化学式: CF₃S
• 分子量: 101.072
• InChiKey: MFLLMKMFWIUACU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  trifluoromethane sulfide 、 mer-Os(N2)(PMe2Ph)3Cl2 以 丙酮 为溶剂， 以90%的产率得到mer-OsCl(SCF₃)(N₂)(P(CH₃)2(C₆H₅))3
  参考文献：
  名称：

  锇（II）与硫醇盐共配位体的配合物二氮：X的射线结构聚体- [OSCL（SC 6 ˚F 5）（N 2）（PME 2 PH）3 ]

  摘要：

  的治疗聚体- [OSCL 2（N 2）（PME 2 PH）3 ]以S 2 CNME 2 -盐引起的氮损失2的形成和聚体/ FAC - [OSCL（S 2 CNME 2）（PME 2博士）3 ]和顺式-[Os（S 2 CNMe 2）2（PMe 2 Ph）2 ]。二氮，然而，保留在反应聚体- [OSX 2（N 2）（PME2 PH） 3 ]（X = Cl或Br）与RS -（R =苯基，C 6 ˚F 5，Me或CF 3）在20℃在丙酮中，得到系列聚体- [OSX（SR）（N 2）（PMe 2 Ph） 3 ]。在更剧烈的条件下，N 2被硫醇盐置换。化合物聚体- [OSCL（SC 6 ˚F 5）（N 2）（PME 2 PH） 3 ]具有与N-八面体结构2反式到氯化铵; d（N–N）= 1.112（5）Å和d（Os–S）= 2.507（1）Å。

  DOI：

  10.1039/dt9880002393
• 作为产物：
  描述：

  三氟甲烷阴离子 在 羰基硫 作用下， 以 gaseous matrix 为溶剂， 生成 trifluoromethane sulfide 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Formation of CF3O− in the gas phase

  摘要：

  We report experimental studies of the formation of CF3O− by ion-molecule and electron attachment reactions, and theoretical investigations of the structure and energetics of CF3O− and its neutral counterpart CF3O. The anion CF3O− is formed from the rapid attachment of free electrons to its neutral dimer, (CF3O)2. Potential sources of CF3O− through ion-molecule reactions of CF3− and F− were surveyed. CF3O− is formed in the bimolecular ion-molecule reaction of CF3− with SO2 and the third-order association reaction of F− with CF2O. In addition, rate constants for the reactions of CF3− with a variety of neutral compounds were measured. A number of cases were found in which formation of CF3O− was energetically allowed but was not observed. The potential energy surfaces of CF3O and CF3O− have been investigated using a variety of density functional theory (DFT) techniques. The ground-state minimum energy structure of CF3O was found to be a A′2 Jahn–Teller distorted Cs-symmetry structure, while for the anion the ground state is A11 with a C3v-symmetry minimum. A search for other low-energy minima for CF3O− was unsuccessful. The DFT methods support a value for the adiabatic electron affinity of CF3O near 4.1 eV.

  DOI：

  10.1063/1.478753