| 140875-44-1

• CAS: 140875-44-1
• 化学式: C₁₅H₂₁MnO₂S
• 分子量: 320.335
• InChiKey: NYSLWSSMBYLXCV-UHFFFAOYSA-M

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：

  (η6-hexamethylbenzene)manganese dicarbonyl triphenylmethyl dithioformate tetrafluoroborate 、 borohydride 生成 (μ6-C6(CH3)6)Mn(CO)2SC(S)H 、
  参考文献：
  名称：

  Reactions of [(.eta.6-C6(CH3)6)Mn(CO)2(.eta.1-SCHSCPh3)]BF4: fast atom bombardment tandem mass spectrometry of dithioformate and thioformamide complexes. Crystal structure of [(.eta.6-C6(CH3)6)Mn(CO)2SCHNEt2]+ BF4-

  摘要：

  The reaction of (eta-6-C6(CH3)6)Mn(CO)2SC(S)H (1) with Ph3C+BF4- affords the adduct [(eta-6-C6(CH3)6)Mn(CO)2SCHSCPh3]+BF4- (2). Subsequent reaction of 2 with the nucleophiles diethylamine (HNEt2), aniline (H2NPh), and tert-butylamine (H2N-t-Bu) produces [(eta-6-C6(CH3)6)Mn(CO)2SCHNEt2]+BF4- (3), [(eta-6-C6(CH3)6)Mn(CO)2SCHNHPh]+BF4- (4), and [(eta-6-C6(CH3)6) Mn(CO)2SCHNH-t-Bu]+BF4- (5), respectively. The mass spectra of 1-5 and [(eta-6-C6(CH3)6)Mn(CO)2]2(mu-2-eta-2-SC(S)H)]+ (6) have been investigated using fast atom bombardment tandem mass spectrometry (FAB-MS/MS). Structural characterization and fragmentation patterns are derived from the collision-induced dissociation tandem mass spectra. The C-N single-bond cleavage within the N-substituted thioformamides is observed. Compounds 2-5 were also characterized by FTIR, FAB-MS, and H-1 and C-13 NMR spectroscopies. Compound 3 crystallizes in a triclinic unit cell, space group P1BAR, with Z = 2 and rho(calc) = 1.39 g/cm3, with cell dimensions of a = 8.312 (6) angstrom, b = 12.303 (4) angstrom, c = 13.325 (6) angstrom, alpha = 61.14 (3)-degrees, beta = 74.69 (5)-degrees, gamma = 75.69 (4)-degrees, and V = 1138 (2) angstrom3, obtained by a least-squares fit to 21 orientation reflections. R values are R1 = 0.054 and R2 = 0.088 for 2475 reflections greater than 3-sigma above background, averaged from 4451 independent reflections that were used in the least-squares refinement.

  DOI：

  10.1021/ic00036a018