fluoroacetonitrile boron trifluoride complex | 876303-23-0

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: fluoroacetonitrile boron trifluoride complex
• 英文别名: Trifluoro(2-fluoroethylidyneazaniumyl)boranuide
• CAS: 876303-23-0
• 化学式: C₂H₂BF₄N
• 分子量: 126.849
• InChiKey: PKARRXQVOAXPDQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.63
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  4.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  氟乙腈 、 三氟化硼 以 neat (no solvent) 为溶剂， 生成 fluoroacetonitrile boron trifluoride complex
  参考文献：
  名称：

  Large Gas−Solid Structural Differences in Complexes of Haloacetonitriles with Boron Trifluoride

  摘要：

  The structural properties of the singly halogenated derivatives of CH3CN-BF3 (X-CH2CN-BF3: X = F, Cl, Br, I) have been investigated via single-crystal X-ray crystallography, solid-state infrared spectroscopy, and correlated electronic-structure theory. Taken together, these data illustrate large differences between the gas-phase and solid-state structures of these systems. Calculated gas-phase structures (B3PW91/aug-cc-pVTZ) of FCH2CN-BF3, ClCH2CN-BF3, and BrCH2CN-BF3 indicate that the B-N dative bonds in these systems are quite weak, with distances of 2.422, 2.374, and 2.341 angstrom, respectively. However, these distances, as well as other calculated structural parameters and normal-mode vibrational frequencies, indicate that the dative interactions do become slightly stronger in proceeding from F- to Br-CH2CN-BF3, In contrast, solid-state structures for FCH2CN-BF3, ClCH2CN-BF3, and ICH2CN-BF3 from X-ray crystallography all have B-N distances that are quite short, about 1.65 angstrom. Thus, the B-N distances of the F- and Cl-containing derivatives contract by over 0.7 angstrom upon crystallization. Large shifts in the vibrational modes involving motions of the BF3 subunit parallel these structural changes. An X-ray crystal structure could not be determined for BrCH2CN-BF3(S), but the solid-state IR spectrum is consistent with those obtained previously for related complexes and suggests that the solid-state structure resembles those of the others, and in turn, implicates a large gas-solid structural difference for this species as well.

  DOI：

  10.1021/ic051491x