[Ti(naphthalene-2,3-diolate)(OiPr)2(HOiPr)2]2 | 957719-67-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: [Ti(naphthalene-2,3-diolate)(OiPr)2(HOiPr)2]2
• 英文别名: Naphthalene-2,3-diolate;propan-2-ol;propan-2-olate;titanium(4+)
• CAS: 957719-67-4
• 化学式: C₃₈H₅₆O₁₀Ti₂
• 分子量: 768.617
• InChiKey: BPPCJANETSVTFZ-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  1.76
• 重原子数：
  50
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  225
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  [Ti(naphthalene-2,3-diolate)(OiPr)2(HOiPr)2]2 以 氘代氯仿 为溶剂， 生成 [Ti4(naphthalene-2,3-diolate)4(OiPr)8(HOiPr)2]
  参考文献：
  名称：

  Structurally Diverse Aggregating Condensations of Ti(IV) Catecholates

  摘要：

  The simple 1:1 reaction of naphthalene-2,3-diol (H2Np) with Ti(OiPr)(4) has a complicated outcome, one rich in diversity and elucidated in this paper by X-ray crystallography and NMR spectroscopy. The reaction in CDCl3 produces a crystalline precipitate, which was found to be the symmetrical dimer [TiNp((OPr)-Pr-i)(2)](2)((HOPr)-Pr-i)(2) whose coordinated HOiPr units are hydrogen bonded to OiPr groups (A). A second crystal was also harvested and found to be a partially hydrolyzed 6:6 assembly [Ti-3(mu(3)-O)(u-Np)(2)(Np)(u-(OPr)-Pr-i)((OPr)-Pr-i)((HOPr)-Pr-i)(2)(mu-O)](2) (B) constructed of mu-oxo-linked inverted halves, each a 3:3 assembly anchored by a mu(3)-oxo group. The supernatant was deduced to contain a soluble 3:3 product [TiNp((OPr)-Pr-i)(2)](3)((HOPr)-Pr-i) possessing the same stereochernistry as B and its likely hydrolysis precursor. When A was redissolved, it produced what appeared to be a 4:4 condensation product, which was also present in the supernatant when the reaction was conducted in the presence of HOPr-absorbing 13X molecular sieves, or when the reaction mixture was heated. In an analogous reaction, Ti((OBu)-Bu-i)(4) produced only an A-like dimeric product possessing pentacoordinate metal centers,

  DOI：

  10.1021/ic7013495
• 作为产物：
  描述：

  titanium(IV) isopropylate 、 2,3-二羟基萘 以 氘代氯仿 为溶剂， 生成 [Ti(naphthalene-2,3-diolate)(OiPr)2(HOiPr)2]2 、 [Ti(naphthalene-2,3-diolate)(OiPr)2]3(HOiPr)
  参考文献：
  名称：

  Structurally Diverse Aggregating Condensations of Ti(IV) Catecholates

  摘要：

  The simple 1:1 reaction of naphthalene-2,3-diol (H2Np) with Ti(OiPr)(4) has a complicated outcome, one rich in diversity and elucidated in this paper by X-ray crystallography and NMR spectroscopy. The reaction in CDCl3 produces a crystalline precipitate, which was found to be the symmetrical dimer [TiNp((OPr)-Pr-i)(2)](2)((HOPr)-Pr-i)(2) whose coordinated HOiPr units are hydrogen bonded to OiPr groups (A). A second crystal was also harvested and found to be a partially hydrolyzed 6:6 assembly [Ti-3(mu(3)-O)(u-Np)(2)(Np)(u-(OPr)-Pr-i)((OPr)-Pr-i)((HOPr)-Pr-i)(2)(mu-O)](2) (B) constructed of mu-oxo-linked inverted halves, each a 3:3 assembly anchored by a mu(3)-oxo group. The supernatant was deduced to contain a soluble 3:3 product [TiNp((OPr)-Pr-i)(2)](3)((HOPr)-Pr-i) possessing the same stereochernistry as B and its likely hydrolysis precursor. When A was redissolved, it produced what appeared to be a 4:4 condensation product, which was also present in the supernatant when the reaction was conducted in the presence of HOPr-absorbing 13X molecular sieves, or when the reaction mixture was heated. In an analogous reaction, Ti((OBu)-Bu-i)(4) produced only an A-like dimeric product possessing pentacoordinate metal centers,

  DOI：

  10.1021/ic7013495