[(η5-C5H4C2H4NMe3)CrI(CO)3]I | 949593-57-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [(η5-C5H4C2H4NMe3)CrI(CO)3]I
• 英文别名: carbon monoxide;chromium(2+);2-cyclopenta-2,4-dien-1-ylethyl(trimethyl)azanium;diiodide
• CAS: 949593-57-1
• 化学式: C₁₃H₁₇CrINO₃*I
• 分子量: 541.088
• InChiKey: QGSGTQDWOYMDNI-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -4.45
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [(η5-C5H4C2H4NMe3)CrI(CO)3]I 在 萘 、 sodium 作用下， 以 四氢呋喃 为溶剂， 以54%的产率得到[(η5-C5H4C2H4NMe3)Cr(CO)3]
  参考文献：
  名称：

  [(2-(Trimethylammonium)ethyl)cyclopentadienyl]tricarbonylmetalates:  Group VI Metal Zwitterions

  摘要：

  Zwitterionic [(2-(trimethylammonium)ethyl)cyclopentadienyl]tricarbonylmetalates, M(CO)(3)(eta(5)-Cp-NMe) (M = Cr (7), Mo (8), W (9)), provide useful models to assess intramolecular through-space electrostatic interactions on the reactivity of formally negatively charged metals. The C-3v M(CO)(3) units in these zwitterions appear largely unperturbed by the tethered 2-(trimethylammonium)ethyl group; neither significant intra- nor intermolecular ion pairing occurs either in solution or in the solid state. Although the donor ability of the Cp group in these zwitterions is essentially identical with that in [M(CO)(3)(eta(5)-Cp)](-) on the basis of spectroscopic and crystallographic data, the metal-based reactivity of 7-9 appears to be decreased relative to that of [M(CO)(3)(eta(5)-Cp)](-). While the latter reacts with HCl, AuPPh3Cl, CH3I, and I-2 to provide robust M(II) complexes, isolable products could only be obtained from reactions of 7-9 with I-2 and CH3I. One important strategy in the design of zwitterionic organometalates is that metal-based reactivity is enhanced as the tethered counterion steric bulk increases to decrease significant ion-pairing interactions. The relative inertness of 7-9 compared to their protonated analogues M(CO)(3)(eta(5)-Cp-NH), despite the absence of structural perturbations in 7-9 due to ion pairing, indicates that ion-pairing interactions are not the only important factors that determine metal-based reactivity in organometallic zwitterions.

  DOI：

  10.1021/om700497z
• 作为产物：
  描述：

  [(η5-C5H4C2H4NMe3)Cr(CO)3] 、 碘 以 not given 为溶剂， 生成 [(η5-C5H4C2H4NMe3)CrI(CO)3]I
  参考文献：
  名称：

  [(2-(Trimethylammonium)ethyl)cyclopentadienyl]tricarbonylmetalates:  Group VI Metal Zwitterions

  摘要：

  Zwitterionic [(2-(trimethylammonium)ethyl)cyclopentadienyl]tricarbonylmetalates, M(CO)(3)(eta(5)-Cp-NMe) (M = Cr (7), Mo (8), W (9)), provide useful models to assess intramolecular through-space electrostatic interactions on the reactivity of formally negatively charged metals. The C-3v M(CO)(3) units in these zwitterions appear largely unperturbed by the tethered 2-(trimethylammonium)ethyl group; neither significant intra- nor intermolecular ion pairing occurs either in solution or in the solid state. Although the donor ability of the Cp group in these zwitterions is essentially identical with that in [M(CO)(3)(eta(5)-Cp)](-) on the basis of spectroscopic and crystallographic data, the metal-based reactivity of 7-9 appears to be decreased relative to that of [M(CO)(3)(eta(5)-Cp)](-). While the latter reacts with HCl, AuPPh3Cl, CH3I, and I-2 to provide robust M(II) complexes, isolable products could only be obtained from reactions of 7-9 with I-2 and CH3I. One important strategy in the design of zwitterionic organometalates is that metal-based reactivity is enhanced as the tethered counterion steric bulk increases to decrease significant ion-pairing interactions. The relative inertness of 7-9 compared to their protonated analogues M(CO)(3)(eta(5)-Cp-NH), despite the absence of structural perturbations in 7-9 due to ion pairing, indicates that ion-pairing interactions are not the only important factors that determine metal-based reactivity in organometallic zwitterions.

  DOI：

  10.1021/om700497z