(η6-1,3-C6H4Me2)dicarbonyl(triphenylphosphine)chromium(0) | 62403-08-1

• 英文名称: (η6-1,3-C6H4Me2)dicarbonyl(triphenylphosphine)chromium(0)
• CAS: 62403-08-1
• 化学式: C₂₈H₂₅CrO₂P
• 分子量: 476.475
• InChiKey: DBZSIAHKTZVETO-UHFFFAOYSA-N

计算性质

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

反应信息

• 作为产物：
  描述：

  (η6-m-xylene)tricarbonylchromium(0) 在 三苯基膦 作用下， 以 甲苯 为溶剂， 生成 (η6-1,3-C6H4Me2)dicarbonyl(triphenylphosphine)chromium(0)
  参考文献：
  名称：

  Chudek, John A.; Hunter, Geoffrey; MacKay, Regine Louise, Journal of the Chemical Society, Dalton Transactions

  摘要：

  DOI：

文献信息

• Restricted metal-arene and phosphorus-carbon bond rotation in (arene)Cr(CO)2L complexes (L = PPh3, P(o-tolyl)3)
  作者：James A. S. Howell、Michael G. Palin、Patrick McArdle、Desmond Cunningham、Zeev Goldschmidt、Hugo E. Gottlieb、Daphna Hezroni-Langerman

  DOI：10.1021/om00029a030

  日期：1993.5

  (1,4-Di-tert-butylbenzene)Cr(CO)2PPh3 exhibits restricted arene-Cr bond rotation in solution (DELTAG(double dagger)203 = 31.6 kJ mol-1). A series of (arene)Cr(CO)2P(o-tolyl)3 complexes have been prepared which exhibit restricted P-C rotation in solution; in cases where planar chirality is present, diastereoisomers may be observed which differ in the helicity of the exo2 phosphine conformation. Diastereoisomer interconversion and o-tolyl ring exchange occur with very similar activation energies. Crystal structure data: (1,4-di-tert-butylbenzene)Cr(CO)2PPh3, monoclinic, space group P2(1)/n, a = 10.137(1) angstrom, b = 13.992(2) angstrom, c = 20.882(3) angstrom, beta = 96.16(2)-degrees, Z = 4, R(w) = 9.18% for 345 refined parameters and 3643 observed reflections; (p-xylene)Cr(CO)2P(o-tolyl)3, monoclinic, space group P2(1)/n, a = 8.552(1) angstrom, b = 17.410(2) angstrom, c = 17.558(2) angstrom, beta = 91.95(2)-degrees, Z = 4, R(w) = 9.96% for 317 defined parameters and 3392 observed reflections; (benzene)Cr-(CO)2P(M-tolyl)3, monoclinic, space group P2(1)/n, a = 11.120(3) angstrom, b = 11.227(1) angstrom, c = 20.289(4) angstrom, beta = 100.63(2)-degrees, Z = 4, R(w) = 6.49% for 299 defined parameters and 3127 observed reflections.

  (1,4-二叔丁基苯)[Cr(CO)₂PPh₃]在溶液中显示出受限的苯环-铬键旋转（ΔG‡(203) = 31.6 kJ·mol⁻¹）。一系列(arene)Cr(CO)₂P(o-tolyl)₃配合物已被制备，这些化合物在溶液中表现出受限的P-C键旋转；在存在平面手性的情况下，可能观察到非对映异构体，这些非对映异构体在exo²配位的磷配体构型的扭向性方面有所不同。非对映异构体的互变和o-tolyl环交换具有非常相似的活化能。晶体结构数据：(1,4-二叔丁基苯)Cr(CO)₂PPh₃，单斜晶系，空间群P2(1)/n，a = 10.137(1) Å，b = 13.992(2) Å，c = 20.882(3) Å，β = 96.16(2)°，Z = 4，R(w) = 9.18%（基于345个精修参数和3643个观测反射峰）；(p-xylene)Cr(CO)₂P(o-tolyl)₃，单斜晶系，空间群P2(1)/n，a = 8.552(1) Å，b = 17.410(2) Å，c = 17.558(2) Å，β = 91.95(2)°，Z = 4，R(w) = 9.96%（基于317个定义参数和3392个观测反射峰）；(benzene)Cr(CO)₂P(M-tolyl)₃，单斜晶系，空间群P2(1)/n，a = 11.120(3) Å，b = 11.227(1) Å，c = 20.289(4) Å，β = 100.63(2)°，Z = 4，R(w) = 6.49%（基于299个定义参数和3127个观测反射峰）。