(η5-ethylcyclopentadienyl)dicarbonylnitrosylchromium | 1123299-11-5

• 英文名称: (η5-ethylcyclopentadienyl)dicarbonylnitrosylchromium
• 英文别名: (η⁵-ethylcyclopentadienyl)dicarbonylnitrosylchromium；dicarbonyl(η5-ethylcyclopentadienyl)nitrosylchromium
• CAS: 1123299-11-5
• 化学式: C₉H₉CrNO₃
• 分子量: 231.171
• InChiKey: ICJKCEOYGJIMIU-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：
  None
• 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：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  盐酸 、 (η5-ethylcyclopentadienyl)dicarbonylnitrosylchromium 、 亚硝酸异戊酯 以 水 、 异丙醇 为溶剂， 反应 0.67h， 以87.8%的产率得到chloro(η⁵-ethylcyclopentadienyl)dinitrosylchromium
  参考文献：
  名称：

  Crystal structures of [η5-C5H4CR(SCH2)2]Cr(NO)2X (R = H, X = Cl or I; R = CH3, X = Cl) and unequivocal assignments of C(2,5) and C(3,4) on the cyclopentadienyl ring of dicarbonyl(η5-cyclopentadienyl)nitrosylchromium, chloro(η5-cyclopentadienyl)dinitrosylchromium, (η5-cyclopentadienyl)iododinitrosylchromium, and (η5-cyclopentadienyl)methyldinitrosylchromium, bearing an electron-donating substituent via induction in 13C NMR spectra

  摘要：

  After thioacetalization with 1,2-ethanedithiol complexes (eta(5)-C5H4COR)Cr(CO)(2)(NO) (R = H, CH3) were converted to [eta(5)-C5H4CR(SCH2)(2)]Cr(CO)(2)(NO). Chlorination/nitrosylation of the latter with hydrogen chloride/isoamyl nitrite gave [eta(5)-C5H4CR(SCH2)(2)]Cr(NO)(2)Cl (R = H 2f, CH3 2g). Those complexes were converted to iodide analog, [eta(5)-C5H4CR(SCH2)(2)]Cr(NO)(2)I (R = H 3f, CH3 3g) with potassium iodide. The diastereotopism of the two sets of methylene hydrogens on the dithiolanyl substituent was observed in H-1 NMR spectra of 2f and 3f, but not in those of 2g and 3g. The environmental disparity revealed by X-ray structures may account for it. Based on the 2D HETCOR, the H(2,5) resonates at a lower field than H(3,4) on the Cp(Cr) ring in 3g, as ferrocene analog (eta(5)-C5H4CH2CH3)FeCp, opposite to CpCr(CO)(2)(NO) analog (eta(5)-C5H4CH2CH3)Cr(CO)(2)(NO). The electron density distribution in the cyclopentadienyl ring was discussed on the basis of C-13 NMR data and was compared with calculations using the density functional B3LYP exchange-correlation method for those with X-ray diffraction studies. (C) 2015 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2015.07.028
• 作为产物：
  描述：

  (η⁵-acetylcyclopentadienyl)dicarbonylnitrosylchromium 、 lithium aluminium tetrahydride 以 乙醚 为溶剂， 以63%的产率得到(η5-ethylcyclopentadienyl)dicarbonylnitrosylchromium
  参考文献：
  名称：

  在13 C NMR光谱和（CO）2（NO）Cr [[ η 5 -C 5 H ^ 4）-C（O） - （η 5 -C 5 H ^ 4）]钌（η 5 -C 5 H ^ 5）和（CO）2（NO）的Cr [（η 5 -C 5 ħ 4）-CH 2 - （η 5 -C 5 H ^ 4）]钌（η 5 -C 5 H ^ 5）

  摘要：

  用（η钌的Friedel-Crafts酰化5 -chloroformylcyclopentadienyl）dicarbonylnitrosylchromium 15已经得到cynichrodenyl ruthenocenyl酮6以39％的产率。的还原6和acetylcynichrodene 11与氢化锂铝/三氯化铝导致cynichrodenylruthenocenylmethane 8和ethylcynichrodene 2分别在45％和63％的产率，。化合物6和8的结构已通过X射线衍射研究解决。中观察到的有机羰基碳二者cisoid和transoid构象6。扭转角为177.2° ，Cp（CO）2（NO）部分中的Cp（CO）2（NO）部分的NO配体的105.8°，72.3°和24.4°分别为5，transoid 6，cisoid 6和8。相比的HETCOR NMR数据6 - 8与它们的二茂铁

  DOI：

  10.1016/j.jorganchem.2008.10.041