(hydrotris(3,5-dimethyl-1-pyrazolyl)borate)Mo(NO)(3,6-dichlorobenzenedithiolate) | 479620-99-0

• 英文名称: (hydrotris(3,5-dimethyl-1-pyrazolyl)borate)Mo(NO)(3,6-dichlorobenzenedithiolate)
• CAS: 479620-99-0
• 化学式: C₂₁H₂₄BCl₂MoN₇OS₂
• 分子量: 632.257
• InChiKey: SGIJYEDOHGVLNG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  3,6-二氯-1,2-苯二硫醇 、 (hydrotris(3,5-dimethyl-1-pyrazolyl)borate)Mo(NO)I2*toluene 以 甲苯 为溶剂， 生成 (hydrotris(3,5-dimethyl-1-pyrazolyl)borate)Mo(NO)(3,6-dichlorobenzenedithiolate)
  参考文献：
  名称：

  Six-coordinate molybdenum nitrosyls with a single ene-1,2-dithiolate ligand

  摘要：

  The synthesis and molecular structures of the (Tp*)Mo(NO)(S-S) family of compounds (where (Tp*) is hydrotris(3,5-dimethyl-1-pyrazolyl)borate; (S-S) is an ene-1,2-dithiolate) are reported. The compounds; (Tp*)Mo(NO)(bdt) (1), (Tp*)Mo(NO)(tdt) (2), and (Tp*)Mo(NO)(bdtCl(2)) (3) (bdt, 1,2-benzenedithiolate; tdt, 3,4-toluenedithiolate; bdtCl(2), 3,6-dichlorobenzenedithiolate), are the first such structurally characterized {MoNO}(4) Compounds that contain a [(Tp*)Mo(NO)](2+) fragment ligated to an ene-1,2-dithiolate. The compounds crystallize in the space groups P2(1)/c (1) (a=11.115(2) Angstrom, b=13.667(3) Angstrom, c=16.410(3) Angstrom; beta=98.36(3)degrees, Volume=2466.4(8) Angstrom(3), Z=4); P2(1)/n (2) (a=15.579(3) Angstrom, b=9.942(2) Angstrom, c=16.527(3) Angstrom; beta=95.79(3)degrees, Volume=2546.7(g) Angstrom(3), Z=4); and Pnma (3) (a=17.9879(9) Angstrom, b=13.2277(7) Angstrom, c=11.2505(6) Angstrom; Volume=2676.9(2) Angstrom(3), Z=4). The molecular structures show that the inner coordination sphere remains invariant within this family. A remarkable feature is the fold angle (theta) between the MoS2 plane and S2C2 plane of the ene-1, 2-dithiolate chelate ring. The fold angles (theta) of 42.1degrees in 1, 41.1degrees in 2 and 44.4degrees in 3 are substantially larger than in analogous compounds with a terminal oxo group. Additional insight into the chemistry and properties of complexes 1-3 has been obtained by cyclic voltammetry, IR, NMR, electronic absorption and He I photoelectron (PES) spectroscopies. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01127-1