((CH3)3C(C6H2)(CH2)O(C3H7))2((CH3)3C(C6H2)(CH2)O)2AlOCH(CH3)(2-Nph) | 1351162-09-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: ((CH3)3C(C6H2)(CH2)O(C3H7))2((CH3)3C(C6H2)(CH2)O)2AlOCH(CH3)(2-Nph)
• CAS: 1351162-09-8
• 化学式: C₆₂H₇₇AlO₅
• 分子量: 929.272
• InChiKey: MBEHVRRAENUTFP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  1-(2-萘甲酰基 )乙醇 、 三甲基铝 、 25,27-dipropoxy-26,28-dihydroxy-p-t-butylcalix[4]arene 以 正己烷 、 甲苯 为溶剂， 生成 ((CH3)3C(C6H2)(CH2)O(C3H7))2((CH3)3C(C6H2)(CH2)O)2AlOCH(CH3)(2-Nph)
  参考文献：
  名称：

  MPV reduction using AlIII–calix[4]arene Lewis acid catalysts: Molecular-level insight into effect of ketone binding

  摘要：

  Catalytic Meerwein-Ponndorf-Verley (MPV) reduction using Al-III-calix[4]arene complexes is investigated as a model system that requires the bringing together of two different chemical species, ketone and alkoxide, within a six-membered transition state. Two-point versus one-point ketone binding is demonstrated to be the most salient feature that controls MPV catalysis rate. A 7.7-fold increase in rate is observed when comparing reactants consisting of a bidentate Cl-containing ketone and sterically and electronically similar but looser-binding ketones, which are substituted with H and F. The one-point and two-point nature of ketone binding for the various ketones investigated is independently assessed using a combination of structural data derived from single-crystal X-ray diffraction and OFT-based molecular modeling. Using MPV catalysis with inherently chiral calix[4]arenes, the effect of multiple point reactant binding on enantioselectivity is elucidated. A higher denticity of ketone binding appears to increase the sensitivity of the interplay between chiral active site structure and MPV reduction enantioselectivity. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jcat.2011.08.013