| 17030-21-6

• 分子结构分类: 有机化合物 - 有机磷化合物 - 有机膦及其衍生物
• CAS: 17030-21-6；17069-41-9；17141-21-8
• 化学式: C₈H₂₀Cl₄S₂Ti
• 分子量: 370.071
• InChiKey: GBWHLCSHMKBHAX-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.27
• 重原子数：
  15.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 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：

  乙硫醚 、 四氯化钛 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  Electron States of 1:2 Addition Compounds of TiCl₄ with Diethyl Ether and Diethyl Sulfide:  HeI Photoelectron and Electron Energy Loss Spectroscopy Studies

  摘要：

  Electron states of 1:2 addition compounds of TiCl4 with diethyl ether and diethyl sulfide in the vapor phase have been studied by HeI photoelectron (UVPES) and electron energy loss spectroscopies (EELS). The peaks in the photoelectron spectra of the complexes are assigned by comparison with the orbital energies from ab initio MO calculations on model compounds TiCl4-2(CH3)(2)O and TiCl4-2(CH3)(2)S. Lone pair orbitals of chlorine are shifted to lower binding energy by 1.6 eV; the pi type oxygen lone pair is shifted to higher binding energy by 1.8 eV and the sigma type lone pair of oxygen by 2.4 eV in the TiCl4-2(C2H5)(2)O complex. The magnitude of shifts in the Cl and S lone pairs in the TiCl4-(C2H5)(2)S are lower than that in the diethyl ether complex. Electronic excitation in TiCl4 and TiCl4-2(C2H5)(2)O are obtained by electron energy loss spectroscopy. A band at 3.6 eV observed in the case of the TiCl4-2(C2H5)(2)O complex molecule is assigned to the Cl(3p) ligand to Ti4+(3d) charge transfer. An energy level diagram of the TiCl4-2(C2H5)(2)O was drawn from the UVPES and EELS results describing the electronic transitions in the complex molecule.

  DOI：

  10.1021/jp962651g

文献信息

• Adducts of titanium tetrahalides with neutral Lewis bases. Part I. Structure and stability: a vibrational and multinuclear NMR study
  作者：Eric Turin、Roger M. Nielson、André E. Merbach

  DOI：10.1016/s0020-1693(00)84458-8

  日期：1987.11