acetonitrile; compound with antimony (V)-chloride | 16919-01-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: acetonitrile; compound with antimony (V)-chloride
• 英文别名: Acetonitril; Verbindung mit Antimon(V)-chlorid
• CAS: 16919-01-0
• 化学式: C₂H₃N*Cl₅Sb
• 分子量: 340.068
• InChiKey: WEJCWVURRYGIHB-UHFFFAOYSA-I

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  氯甲烷 、 acetonitrile; compound with antimony (V)-chloride 生成 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Infrared Spectrum of the Dimethylnitrilium Ion

  摘要：

  The infrared spectrum of the dimethylnitrilium ion is presented and discussed. Thirteen of the fifteen infrared active fundamentals expected for the ion on the basis of a C3v′ structure are assigned, and the frequencies of the two remaining fundamentals are estimated from observed combination bands. A calculation of the skeletal bond stretching and bending force constants is given.

  DOI：

  10.1063/1.1730122
• 作为产物：
  描述：

  氯化锑(V) 、 乙腈 以 四氯化碳 为溶剂， 生成 acetonitrile; compound with antimony (V)-chloride
  参考文献：
  名称：

  通过 X 射线荧光光谱研究 SnCl4L2、TiCl4L2 和 SbCl5L 配合物的电子结构

  摘要：

  摘要 基于硫和氯原子的荧光光谱以及量子化学XαDV和PM3计算，分析了SbCl 5 L配合物的电子结构。已将结果与 SnCl 4 L 2 和 TiCl 4 L 2 配合物的相应数据进行了比较。对于根据其稳定性排列的配合物，已观察到氯原子上电子密度的增加伴随着中心金属原子的减少。Sn、Sb 和 Ti 与二甲基硫醚配合物根据其稳定性增加的排列与配合物在硫原子上的电子密度方面的顺序不一致。

  DOI：

  10.1016/0022-2860(94)08316-9

文献信息

• Structures of molecular complexes of SbCl5 with pyridine and acetonitrile: equal bond lengths, different stability
  作者：E. I. Davydova、A. V. Virovets、E. V. Peresypkina、I. V. Kazakov、A. Yu. Timoshkin

  DOI：10.1007/s11172-020-2726-6

  日期：2020.1

  Molecular structure of crystalline complex SbCl5 • Py was determined for the first time and the structure of the complex SbCl5 • AN was refined by means of single crystal X-ray diffraction analysis. It is shown that donor-acceptor Sb–N bond lengths for these complexes are equal within the experimental error. Quantum chemical calculations of the complexes in the gas phase reveal that the energies of

  首次确定了晶体配合物SbCl5•Py的分子结构，并通过单晶X射线衍射分析对配合物SbCl5•AN的结构进行了细化。结果表明，这些配合物的供体-受体 Sb-N 键长在实验误差范围内是相等的。气相中配合物的量子化学计算表明，SbCl5 • AN 和 SbCl5 • Py 的施主-受主键 Sb–N 的能量分别为 88 和 180 kJ mol-1。已确定晶体中施主-受主键 Sb-N 的长度不能作为其强度的量度。
• Synthesis and problematic crystal structures of [Al(CH3CN)6][MCl6]3(CH3CN)3 (MTa, Nb or Sb)
  作者：Elizabeth Babian-Kibala、Hong Chen、F. Albert Cotton、Lee M. Daniels、Larry R. Falvello、Günter Schmid、Zhengui Yao

  DOI：10.1016/s0020-1693(96)05405-9

  日期：1996.9

  Compounds of formula [Al(CH3CN)(6)][MCl(6)](3)(CH3CN)(3) (M = Ta (1); Nb (2); Sb (3)) have been synthesized from the reactions of MCl(5) and AlCl3 in acetonitrile and characterized by X-ray crystallography. Complex 1 crystallizes in the tetragonal space group P4/mbm with a = b = 10.408(2), c = 7.670(3) Angstrom, V = 830.9(4) Angstrom(3) and Z = 2/3. Complex 2 crystallizes in the tetragonal space group P4/mnc with a = b = 10.330( 1), c = 15.320(3) Angstrom, V = 1634.8(4) Angstrom(3) and Z = 4/3. Complex 3 also crystallizes in the tetragonal space group P4/mnc with a = b = 10.313(1), c = 15.238(2) Angstrom, V = 1621.0(1) Angstrom(3) and Z = 4/3. The non-integer Z values for complexes 1-3 result from unusual problems of disorder and/or twinning in these crystal structures due to their high symmetry. The M-Cl distances range from 2.329(3) Angstrom in the Ta complex to 2.355(1) Angstrom in the Sb complex, while the Al-N distances are similar in an three complexes, ranging from 1.92(1) to 1.97(1) Angstrom, respectively. Complexes 1-3 are the first structurally characterized complexes that contain a (hexaacetonitrile) aluminum(III) cation.
• Batkibekova, M. B.; Drakin, S. I.; Dzhunushalieva, T. Sh., Journal of general chemistry of the USSR, 1981, vol. 51, p. 1859 - 1862
  作者：Batkibekova, M. B.、Drakin, S. I.、Dzhunushalieva, T. Sh.

  DOI：——

  日期：——