Trifluoro-N,N,N'-tris(trimethylsilyl)ethanimidamide | 117357-83-2

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: Trifluoro-N,N,N'-tris(trimethylsilyl)ethanimidamide
• 英文别名: 2,2,2-trifluoro-N,N,N'-tris(trimethylsilyl)ethanimidamide
• CAS: 117357-83-2
• 化学式: C₁₁H₂₇F₃N₂Si₃
• 分子量: 328.6
• InChiKey: DSZNKAYGMSMNMZ-UHFFFAOYSA-N

物化性质

• 沸点：
  239.3±50.0 °C(Predicted)
• 密度：
  0.94±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  15.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Trifluoro-N,N,N'-tris(trimethylsilyl)ethanimidamide 在 trithiazyl trichloride 作用下， 以 二氯甲烷 为溶剂， 以63%的产率得到7-(Trifluormethyl)-1λ⁴,3λ⁴,5λ⁴-trithia-2,4,6,8,9-pentaazabicyclo<3.3.1>nona-1(9),2,3,5,7-pentaen
  参考文献：
  名称：

  Syntheses, Structures and Theoretical Investigations of 1λ ⁴ ,3λ ⁴ ,5λ ⁴ ‐Trithia‐2,4,6,8,9‐pentaazabicyclo[3.3.1]nona‐1(9),2,3,5,7‐pentaenes

  摘要：

  AbstractThe syntheses of the title compounds RCN5S3 with electron‐withdrawing aryl substituents [R = 2‐FC6H4 (1m), 4‐FC6H4 (1n), 2,6‐F2C6H3 (1o), C6F5 (1p), 4‐NCC6H4 (1q) and Cl3C (1r)] are described. The X‐ray structures of 1n, 1o, 1q and 1r, together with those of Me2NCN5S3 (1b) and 4‐CH3C6H4CN5S3 (1f), are reported. The experimentally determined dependence of the bond lengths on the substituents R within the bicyclic system RCN5S3 is well‐reflected in the results of the theoretical calculations (RHF, MP2, B3LYP). The bonding model developed shows that acceptor substituents do not influence bonding within the bicycle. In the solid state, two fundamentally different primary interactions of the RCN5S3 molecules are observed; “stacking” and “dimerisation”, which can be rationalised by electrostatic interactions between the CN5S3 units. However, secondary effects − the interactions between the R substituents − may be even more dominant. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)

  DOI：

  10.1002/ejic.200300111

文献信息

• Estrada-Yanez, Mirna R.; Roesky, Herbert W.; Scholz, Uwe, Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 47, # 1 + 2, p. 145 - 152
  作者：Estrada-Yanez, Mirna R.、Roesky, Herbert W.、Scholz, Uwe、Noltemeyer, Mathias

  DOI：——

  日期：——
• Boere, Rene T.; Moock, Klaus H., Phosphorus, Sulfur and Silicon and the Related Elements, 1994, vol. 94, # 1-4, p. 451 - 452
  作者：Boere, Rene T.、Moock, Klaus H.

  DOI：——

  日期：——
• Syntheses, Structures and Theoretical Investigations of 1λ ⁴ ,3λ ⁴ ,5λ ⁴ ‐Trithia‐2,4,6,8,9‐pentaazabicyclo[3.3.1]nona‐1(9),2,3,5,7‐pentaenes
  作者：Carsten Knapp、Enno Lork、Tobias Borrmann、Wolf‐Dieter Stohrer、Rüdiger Mews

  DOI：10.1002/ejic.200300111

  日期：2003.9

  AbstractThe syntheses of the title compounds RCN5S3 with electron‐withdrawing aryl substituents [R = 2‐FC6H4 (1m), 4‐FC6H4 (1n), 2,6‐F2C6H3 (1o), C6F5 (1p), 4‐NCC6H4 (1q) and Cl3C (1r)] are described. The X‐ray structures of 1n, 1o, 1q and 1r, together with those of Me2NCN5S3 (1b) and 4‐CH3C6H4CN5S3 (1f), are reported. The experimentally determined dependence of the bond lengths on the substituents R within the bicyclic system RCN5S3 is well‐reflected in the results of the theoretical calculations (RHF, MP2, B3LYP). The bonding model developed shows that acceptor substituents do not influence bonding within the bicycle. In the solid state, two fundamentally different primary interactions of the RCN5S3 molecules are observed; “stacking” and “dimerisation”, which can be rationalised by electrostatic interactions between the CN5S3 units. However, secondary effects − the interactions between the R substituents − may be even more dominant. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)