(8a,9,10,11,12,12a-η(6)-1,3-di-tert-butyl-6H-benzo[b]naphtho[1,2d]pyranon-6-one) tricarbonyl chromium | 197450-78-5

• 英文名称: (8a,9,10,11,12,12a-η(6)-1,3-di-tert-butyl-6H-benzo[b]naphtho[1,2d]pyranon-6-one) tricarbonyl chromium
• CAS: 197450-78-5；197450-77-4
• 化学式: C₂₈H₂₆CrO₅
• 分子量: 494.507
• InChiKey: PPMYJYUVFXCRIC-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：

  三羰基(萘)铬 、 (M)-1,4-di-tert-butyl-6H-benzo[b]naphtho[1,2-d]pyran-6-one 以 四氢呋喃 、 乙醚 为溶剂， 以0.5%的产率得到(8a,9,10,11,12,12a-η(6)-1,3-di-tert-butyl-6H-benzo[b]naphtho[1,2d]pyranon-6-one) tricarbonyl chromium
  参考文献：
  名称：

  DF-studies on a ‘stop and go’ rotor: steric and electronic factors determining the regio- and stereochemical position of a η6-Cr(CO)3 metal fragment on a helically distorted biaryl ligand

  摘要：

  Ground state structures and relative energies of the regioisomers of 1,3-dialkyl-benzo[b]naphtho[1,2-d]pyranone chromiumtricarbonyl complexes 2 and 4 (R = Me and tBu) have been calculated by means of DF methods. The thermodynamically most stable regioisomers calculated agree with those found experimentally. Additionally, two atropisomeric minimum structures with different rotating positions of the Cr(CO)(3) rotor were found per regioisomer. The rotor positions governed by electronic and steric factors are compared with experimental results and theoretical predictions. From the periodically increasing steric interactions during the helimerization process, a 'stop-and-go' dynamic of the Cr(CO)(3) rotor, depending from the conformation at the biaryl axis, is suggested. (C) 1997 Elsevier Science S.A.

  DOI：

  10.1016/s0022-328x(97)00282-9