[((N,N'-dimethyl-N,N'-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine)(-2H))Ti(ethanolate)2]

• 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: [((N,N'-dimethyl-N,N'-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine)(-2H))Ti(ethanolate)2]
• 英文别名: [(trans-(Me2C6H2(O)CH2N(Me)CH2CH2N(Me)CH2C6H2Me2(O)))Ti(cis-(OEt)2)]；2-[[2-[(3,5-Dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;ethanolate;titanium(4+)
• 化学式: C₂₆H₄₀N₂O₄Ti
• 分子量: 492.495
• InChiKey: AJCSCRWJERLNEZ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.36
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  98.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  titanium(IV) isopropylate 、 乙醇 、 N-methyl-N,N'-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine 、 水 、 N,N'-bis(3,5-dimethyl-2-hydroxyphenylmethyl)-N,N'-dimethylethylenediamine 在 air 作用下， 以 乙醇 为溶剂， 生成 [((N,N'-dimethyl-N,N'-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine)(-2H))Ti(ethanolate)2] 、 [((N-methyl-N,N'-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine)(-2H))Ti(ethanolate)]2O
  参考文献：
  名称：

  Synthesis and structure of diamine bis(phenolate) complexes containing the Ti(OEt)–O–Ti(OEt) function

  摘要：

  Reaction of diamine-bis(phenol) ligands containing a mixture of N-methyl and N,N'-dimethyl-N,N-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine, H(2)L(1) and H(2)L(3), with [Ti(OCHMe(2))(4) in absolute ethanol under reflux without exclusion of air and moisture gives [(L(1))Ti (OEt-O-Ti(OEt)(L(1))] (1). [(L(3))Ti(OEt)-O-Ti(OEt)(L(3))] (2) forms when the remaining solution containing [(L(3))Ti(OEt)(2)] (3) (characterised by X-ray crystallography) is hydrolysed with H(2)O. For the N-methyl and N,N'-dimethyl ligand mixture H(2)L(2) and H(2)L(4), which contain tert-butyl groups on the ortho-positions of the aryl rings, [(L(2))Ti(OEt)-O-Ti(OEt)(L(2))] (4) forms much more slowly and [(L(4))Ti(OEt)(2)] (5) does not hydrolyse when H(2)O is added. When the N-protonated ligand N,N-bis(2-hydroxy-3-methyl-5-tert-butylbenzyl)ethylenediamine, H(2)L(5), and H(2)L(4), which contain tert-butyl groups on the ortho-positions of the aryl rings, [(L(2))Ti(OEt)-O-Ti(OEt)(L(2))] (4) forms much more slowly and [(L(4))Ti(OEt)(2)] (5) does not hydrolyse when H(2)O is added. When the N-protonated ligand N,N-bis(2-hydroxy-3-methyl-5-tert-butylbenzyl)ethylenediamine, H(2)L(5), is used, rapid hydrolysis to two isomers of [(L(5))Ti(OEt-O-Ti(OEt)(L(5))] (6) occurs without addition of water. For N,N-bis(2-hydroxy-3,5-di-tert-butylbenzyl)ethylenediamine, H(2)L(6), hydrolysis to [(L(6))Ti(OEt)-O-Ti(OEt)(L(6))] (7) occurs slowly when H(2)O is added. For pendant NMe(2) ligand N,N-dimethyl-N',N'-bis(2-hydroxy-3-methyl-S-tert-butylbenzyl)ethylenediamine, H(2)L(7), the hydrolysis reaction readily gives [(L(7))Ti(OEt)-O-Ti(OEt)(L(7))] (8) for which an X-ray crystal structure was obtained. The ortho-tert-butyl ligand derivative H(2)L(8) formed a complex analysing as [(L(8))Ti(OEt)-O-Ti(OEt)(L(8))) (9) which could not be studied further due to insolubility. Pendant pyridine ligand N-(2-pyridylmethyl)-N,N-bis(2'-hydroxy-3'-methyl-T-tert-butylbenzyl)amine, H(2)L(9), apparently forms isomers of [(L(9))Ti(OEt)-O-Ti(OEt)(L(9))] and possibly [{(L(9))Ti(O)(2)] from [(L(9))Ti(OEt)(2)] (10). The ortho-tert-butyl ligand derivative H(2)L(10) formed [(L(10))Ti(OEt)-O-Ti(OEt)(L(10))] (11) for which an X-ray crystal structure was obtained. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.02.006

文献信息

• Synthesis and structure of diamine bis(phenolate) complexes containing the Ti(OEt)–O–Ti(OEt) function
  作者：Alastair J. Nielson、Joyce M. Waters

  DOI：10.1016/j.poly.2010.02.006

  日期：2010.5

  Reaction of diamine-bis(phenol) ligands containing a mixture of N-methyl and N,N'-dimethyl-N,N-bis(2-hydroxy-3,5-dimethylbenzyl)ethylenediamine, H(2)L(1) and H(2)L(3), with [Ti(OCHMe(2))(4) in absolute ethanol under reflux without exclusion of air and moisture gives [(L(1))Ti (OEt-O-Ti(OEt)(L(1))] (1). [(L(3))Ti(OEt)-O-Ti(OEt)(L(3))] (2) forms when the remaining solution containing [(L(3))Ti(OEt)(2)] (3) (characterised by X-ray crystallography) is hydrolysed with H(2)O. For the N-methyl and N,N'-dimethyl ligand mixture H(2)L(2) and H(2)L(4), which contain tert-butyl groups on the ortho-positions of the aryl rings, [(L(2))Ti(OEt)-O-Ti(OEt)(L(2))] (4) forms much more slowly and [(L(4))Ti(OEt)(2)] (5) does not hydrolyse when H(2)O is added. When the N-protonated ligand N,N-bis(2-hydroxy-3-methyl-5-tert-butylbenzyl)ethylenediamine, H(2)L(5), and H(2)L(4), which contain tert-butyl groups on the ortho-positions of the aryl rings, [(L(2))Ti(OEt)-O-Ti(OEt)(L(2))] (4) forms much more slowly and [(L(4))Ti(OEt)(2)] (5) does not hydrolyse when H(2)O is added. When the N-protonated ligand N,N-bis(2-hydroxy-3-methyl-5-tert-butylbenzyl)ethylenediamine, H(2)L(5), is used, rapid hydrolysis to two isomers of [(L(5))Ti(OEt-O-Ti(OEt)(L(5))] (6) occurs without addition of water. For N,N-bis(2-hydroxy-3,5-di-tert-butylbenzyl)ethylenediamine, H(2)L(6), hydrolysis to [(L(6))Ti(OEt)-O-Ti(OEt)(L(6))] (7) occurs slowly when H(2)O is added. For pendant NMe(2) ligand N,N-dimethyl-N',N'-bis(2-hydroxy-3-methyl-S-tert-butylbenzyl)ethylenediamine, H(2)L(7), the hydrolysis reaction readily gives [(L(7))Ti(OEt)-O-Ti(OEt)(L(7))] (8) for which an X-ray crystal structure was obtained. The ortho-tert-butyl ligand derivative H(2)L(8) formed a complex analysing as [(L(8))Ti(OEt)-O-Ti(OEt)(L(8))) (9) which could not be studied further due to insolubility. Pendant pyridine ligand N-(2-pyridylmethyl)-N,N-bis(2'-hydroxy-3'-methyl-T-tert-butylbenzyl)amine, H(2)L(9), apparently forms isomers of [(L(9))Ti(OEt)-O-Ti(OEt)(L(9))] and possibly [(L(9))Ti(O)(2)] from [(L(9))Ti(OEt)(2)] (10). The ortho-tert-butyl ligand derivative H(2)L(10) formed [(L(10))Ti(OEt)-O-Ti(OEt)(L(10))] (11) for which an X-ray crystal structure was obtained. (C) 2010 Elsevier Ltd. All rights reserved.