[2,2'-bis((diphenylphosphino)methyl)-1,1'-binaphtyl]tetracarbonylmolybdenum | 163557-11-7

• 英文名称: [2,2'-bis((diphenylphosphino)methyl)-1,1'-binaphtyl]tetracarbonylmolybdenum
• CAS: 163557-11-7
• 化学式: C₅₀H₃₆MoO₄P₂
• 分子量: 858.721
• InChiKey: KKKGRNSIYXYFEI-UHFFFAOYSA-N

计算性质

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

• 作为产物：
  描述：

  (bicyclo[2.2.1]hepta-2,5-diene)tetracarbonylmolybdenum(0) 、 1,1'-Binaphthalin-2,2'-diylbis(methylen)bis(diphenylphosphan) 以 甲苯 为溶剂， 以61%的产率得到[2,2'-bis((diphenylphosphino)methyl)-1,1'-binaphtyl]tetracarbonylmolybdenum
  参考文献：
  名称：

  二膦2,2'-双（（二苯基膦基）甲基）-1,1'-联萘基（NAPHOS）的结构和金属配位

  摘要：

  The crystal structure of the diphosphine 2,2'-bis((diphenylphosphino)methyl)-1,1'-binaphthyl (1, NAPHOS) has been determined by means of an X-ray diffraction study. The compound crystallizes in the triclinic space group P ($) over bar 1 with a = 10.568(1) Angstrom, b = 10.737(1) Angstrom, c = 15.986(1) Angstrom, alpha = 81.63(1)degrees, beta = 86.42(1)degrees, gamma = 81.47(1)degrees, V = 1773 Angstrom(3), and Z = 2. The metal complex Mo(CO)(4)(NAPHOS) (4) crystallizes in the space group P2(1)/c with a = 11.064(3) Angstrom, b = 15.931(2) Angstrom, c = 28.462(8) Angstrom, beta = 100.67(1)degrees, V = 4930 Angstrom(3) and Z = 4. Molecular mechanics (MM) calculations for both Mo(CO)(4)(NAPHOS) (4) and Mo(CO)(4)(BISBI) (5) show an excellent match with the experimentally determined structures. A molecular dynamics (MD) simulation is demonstrated to be an efficient tool to sample over the accessible conformational space in order to cope with the ''global minimum problem''. The dynamic behavior of these compounds in solution is also explainable on this basis.

  DOI：

  10.1021/om00004a057