difluoro(hydroxy)methylium | 182274-19-7

• 英文名称: difluoro(hydroxy)methylium
• CAS: 182274-19-7
• 化学式: CHF₂O
• 分子量: 67.0151
• InChiKey: NMRSEIGJNIIJFC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.74
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  以 gas 为溶剂， 生成 difluoro(hydroxy)methylium 、 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  三氟甲醇的质子亲合力和形成的绝对热

  摘要：

  三氟甲醇的质子亲和力和绝对生成热是从涉及氧质子化三氟甲醇的反应的平移能阈值测量中得出的。使用离子化的碘代三氟甲烷与水的反应在流动的余辉三重四极杆仪器的流管中制备CF 3 OH 2 +。通过使用任一SO 2进行CF 3 OH 2 +到（HF）CF 2 OH +的碱催化转化，该异构簇离子（HF）CF 2 OH +表现出比CF 3 OH 2 +更高的稳定性。或OCS作为催化剂。由吸热质子转移反应CF 3 OH 2 + + CO→CF 3 OH + HCO +的焓变确定CF 3 OH对氧的质子亲和力。将测得的焓变化9.2±1.4 kcal mol -1与已知的CO质子亲和力值（141.9 kcal mol -1）合并，得出CF 3 OH的氧质子亲和力值为151.1±1.7 kcal摩尔-1。从CF 3 OH 2 +中损失水分的离解能为36.6±2.1 kcal mol -1由能量分解的碰撞诱导解离。将该值与测得的CF

  DOI：

  10.1021/jp961135n

文献信息

• Reactions of H₃O⁺ and H₂O⁺ with Several Fully Halogenated Bromomethanes
  作者：R. D. Thomas、R. A. Kennedy、C. A. Mayhew、P. Watts

  DOI：10.1021/jp9719624

  日期：1997.11.1

  The bimolecular rate coefficients and ion products for the reactions of H3O+ and H2O+ with the bromine-containing molecules CF3Br, CF2Br2, CF2BrCl, CFBr3, CFBr2Cl, and CBrCl3 at 300 K are reported. With the exception of the reactions of H3O+ with CF3Br and CF2BrCl, the rate coefficients are near the collisional values (k approximate to 10(-9) cm(3) molecule(-1) s(-1)). The most efficient exit pathway for the majority of the H3O+ reactions is the formation of a trihalomethyl cation, together with water and a hydrogen halide as the neutral products. In each case, more than one trihalomethyl cation can be formed. The branching ratios are largest for the products resulting from the breaking of a C-F bond. This is attributed to the high bond strength of HF relative to HCl and HBr. Similarly for CBrCl3, the major product cation is CCl2Br+. The H2O+ reactions are found to proceed predominantly via charge transfer. For the reaction of H2O+ with CF3Br there is clear evidence for intimate reaction pathways in which bonds are broken and formed.
• Chemistry of H2O+ (oxoniumyl) with tetrafluoroethene, hexafluoroethane, and CF3X (X = F, Cl, Br, I)
  作者：Robert A. Morris、A. A. Viggiano、Jane M. Van Doren、John F. Paulson

  DOI：10.1021/j100186a050

  日期：1992.4

  The reactions of H2O+ with CF4, C2F6, C2F4, CF3Cl, CF3Br, and CF3I have been studied at 300 and 499 K. The measurements were conducted using a variable-temperature-selected ion flow tube apparatus. H2O+ reacts via charge transfer with C2F4 with rate constants equal to 1.4 x 10(-9) and 1.5 x 10(-9) cm3 s-1 at 300 and 499 K, respectively. The reactions with CF3X (X = Cl, Br, I) all proceed at the collision rate at 300 and 499 K within experimental uncertainty. The rate constants are in the range 1.6 x 10(-9)-2.1 x 10(-9) cm3 s-1. The reactions of H2O+ with CF3X produce CF3+ and CF2X+ for X = Cl, Br, I, CF2OH+ for X = Cl, Br, and CF3X+ for X = Br, I. The reaction with CF3Cl also forms the ionic product CF3OH2+. No reaction was observed between H2O+ and the reactant neutrals CF4 and C2F6; the rate constants are less than 5 x 10(-12) cm3 s-1 at 300 and 499 K. Upper limits to the heats of formation of CF2Cl+, CF2Br+, and CF2I+ have been derived from the data and are < 506, < 566, and < 624 kJ mol-1, respectively.