(2,6-di-tert-butyl-4-methylphenolato)₂Ca∙(tetrahydrofuran)₃ | 130665-95-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2,6-di-tert-butyl-4-methylphenolato)₂Ca∙(tetrahydrofuran)₃
• 英文别名: BHT₂Ca∙THF₃；calcium;2,6-ditert-butyl-4-methylphenolate;oxolane
• CAS: 130665-95-1
• 化学式: C₄₂H₇₀CaO₅
• 分子量: 695.093
• InChiKey: VJBYOMVLRNDKJK-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

• 作为反应物：
  描述：

  乙二醇二甲醚 、 (2,6-di-tert-butyl-4-methylphenolato)₂Ca∙(tetrahydrofuran)₃ 反应 0.17h， 生成 BHT₂Ca∙DME₂
  参考文献：
  名称：

  Comparative Study of Lactide Polymerization with Lithium, Sodium, Magnesium, and Calcium Complexes of BHT

  摘要：

  A series of Li, Na, Mg, and Ca complexes with 2,6-di-tert-butyl-4-methylphenol (BHT) as the ligand has been synthesized, and their reactivity for the ring-opening polymerization of lactide has been studied. The Ca complex with 2,2'-ethylidenebis(4,6-di-tert-butylphenol) (EDBP) as the ligand also has been synthesized to compare with the BHT systems. All complexes, in the presence of benzyl alcohol as initiator, exhibit high activity for the ring-opening polymerization of lactide. Polymerization activities follow the order of Na >> Li > Ca >> Mg. Additionally, metal-BHT systems are more efficient than metal EDBP systems, and this superiority was pronounced in THF solution. Four model metal BHT complexes with coordinated dimethoxyethane (DME) have been characterized by single-crystal X-ray diffraction. These complexes exhibited a wide variation in the C-ipso-O-metal angle (159.3 degrees to 180.0 degrees), and DFT calculations suggested that this flexibility allows the metal to vary its electron density and thereby expedite the catalytic cycle that requires both monomer activation and substrate lability.

  DOI：

  10.1021/om300121c
• 作为产物：
  描述：

  2,6-二叔丁基-4-甲基苯酚 在 potassium hydride 、 calcium iodide 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 (2,6-di-tert-butyl-4-methylphenolato)₂Ca∙(tetrahydrofuran)₃
  参考文献：
  名称：

  具有竞争性结合口袋的双（苯氧基亚胺）碱土配合物

  摘要：

  苯氧基亚胺配体 [2,7-(HC=NDipp)-1,8–O–C 10 H 4负载的单金属和双金属碱土金属配合物的合成和表征，其中 Dipp = 2,6- i Pr–C 6 H 3 ] 2– ( Dipp L) 已被报道。尽管配体具有两个 [=N,O – ] 口袋，但它是亲氧性 M 2+中心优先结合的中心 [O – ,O – ] 配位位点。质子分解可分离镁 [ Dipp LMg(thf)] 2 ( 1 ) 和 [H Dipp LMgCl] 2 ( 2 ) 明确的二聚双金属络合物；对于钙、锶和钡，类似的 thf 加合物以单体和二聚体的平衡混合物形式存在于溶液中；迪普LM(thf) x ⇋ [迪普LM(thf) x ] 2 (M = Ca; 3(thf) 2 /[3(thf) 2 ] 2 , M = Sr; 4(thf)/[4(thf) ] 2，且 M = Ba；5(thf)/[5(thf)] 2

  DOI：

  10.1021/acs.organomet.3c00504