| 444026-66-8

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• CAS: 444026-66-8
• 化学式: C₉H₂₁MoNS₃
• 分子量: 335.41
• InChiKey: RKXXTBQISNKRQW-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  2.84
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  nitridomolybdenum(VI) tris(tert-butoxide) 、 异丙硫醇 以 甲苯 为溶剂， 以77%的产率得到
  参考文献：
  名称：

  Tristhiolatomolybdenum Nitrides, (RS)₃Mo⋮N Where R = ⁱPr and ^tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides

  摘要：

  The addition of thiols to ((BuO)-Bu-t)(3)ModropN in toluene leads to the formation of (RS)(3)ModropN compounds as yellow, air-sensitive compounds, where R = Pr-i and Bu-t. The single-crystal structure of ((BuS)-Bu-t)(3)ModropN reveals a weakly associated dimeric structure where two ((BuS)-Bu-t)(3)ModropN units (Mo-N = 1.61 Angstrom, Mo-S = 2.31 Angstrom (av)) are linked via thiolate sulfur bridges with long 3.03 Angstrom (av) Mo-S interactions. Density functional theory calculations employing Gaussian 98 B3LYP (LANL2DZ for Mo and 6-31 G* for N, O, S, and H) have been carded out for model compounds (HE)(3)ModropN and (HE)(3)MoNO, where E = O and S. A comparison of the structure and bonding within the related series ((BuE)-Bu-t)(3)ModropN and ((BuE)-Bu-t)(3)MoNO is made for E = O and S. In the thiolate compounds, the highest energy orbitals are sulfur lone-pair combinations. In the alkoxides, the HOMO is the N 2p lone-pair which has M-N sigma and M-O pi* character for the nitride. As a result of greater O ppi to Mo pi interactions, the M-N pi orbitals of the Mo-N triple bond are destabilized with respect to their thiolate counterpart. For the nitrosyl compounds, the greater O ppi to Mo dpi interaction favors greater back-bonding to the nitrosyl pi* orbitals for the alkoxides relative to the thiolates. The results of the calculations are correlated with the observed structural features and spectroscopic properties of the related alkoxide and thiolate compounds.

  DOI：

  10.1021/ic020106q