2,2,3,3-tetramethyl-1-phenyl-4,4-bis(trimethylsilyl)-2,3-digerma-1-phosphacyclobutane | 508185-87-3

• 分子结构分类: 有机化合物 - 有机金属化合物
• 英文名称: 2,2,3,3-tetramethyl-1-phenyl-4,4-bis(trimethylsilyl)-2,3-digerma-1-phosphacyclobutane
• CAS: 508185-87-3
• 化学式: C₁₇H₃₅Ge₂PSi₂
• 分子量: 471.79
• InChiKey: CTZOPZJAYOICRN-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.83
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  1-phenyl-2,2-bis(trimethylsilyl)-1-phosphaethene 、 7,7-dimethyl-1,4,5,6-tetraphenyl-2,3-benzo-7-germanorbornadiene 以 氘代苯 为溶剂， 生成 2,2,3,3-tetramethyl-1-phenyl-4,4-bis(trimethylsilyl)-2,3-digerma-1-phosphacyclobutane
  参考文献：
  名称：

  摘要：

  Reactions of a number of germylenes and dimethylsilylene with a phosphaalkene, 2,2-bis(uimethylsilyl)-1-phenyl-1-phosphaethene (1),,were studied. The reaction of short-lived dimethylgermylene with 1 produced a phosphagermirane 3 (the first representative of a new class of heterocyclic compounds). Compound 3 was characterized m solution by H-1, C-13, P-31, and Si-29 NMR spectroscopy Subsequent reaction of 3 with dimethylgermylene rmltsin2,2,3,3-tetramethyl-4,4-bis(trimethylsilyl)-1-phenyl-2,3-digerma-1-phosphacyclo-butane 4, which has not been reported so far. In order to rationalize different reactivities of germylenes towards alkenes and phosphaalkenes, the addition products of GeH2 to ethylene and phosphaethene (HP=CH2) were studied using the G2 computational scheme and DFT PBE technique. The adducts of GeMe2 (GeCl2) with HP=CH2, and of GeMe2 with PhP=C(SiH3)(2) were also calculated by the DFF PBE method. According to calculations, the exothermicity, DeltaE of cycloaddition of GeH2 and GeMe2 to the phosphaalk-enes HP=CH2 and PhP=C(SiH3)(2) (43.5-39.7 k-cal mol(-1)) is nearly twice as high as the exothermicity of cycloaddition of these germylenes to ethylene In addition to the minimum corresponding to the three-membered cycle, a number of minima corresponding to quite stable donor-acceptor complexes in which the Ge atom. is coordinated by the lone electron pair of the P atom in the phosphaalkene molecule were located on the potential energy surface of the gennylene-phosphaalkene system. The complexation energy of the complex of GeH2 (GeMe2) with, phosphaethene is 25.0 (16.9) kcal mol(-1). For GeCl2, the exothermicity of cycloaddition to HP=CH2 decreases to 7.6 kcal mol(-1) and the complexation energy decreases to 8.2 kcal mol(-1).

  DOI：

  10.1023/a:1020943913739