| 1392445-24-7

• CAS: 1392445-24-7
• 化学式: BO₃*Ga*HO*H₂O*Li
• 分子量: 170.496
• InChiKey: QMEVFPGJZSOELC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -8.33
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  130.68
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  gallium(III) oxide 、 水 、 硼酸 、 lithium carbonate 在 二乙烯三胺 作用下， 反应 50.0h， 生成
  参考文献：
  名称：

  Exploratory Investigation of New SHG Materials Based on Galloborates

  摘要：

  Three new galloborates, namely, GaB5O8(OH)(2)(en)(2)center dot H2O (1), LiGa(OH)(BO3)(H2O) (2), and Rb2Ga(B5O10)(H2O)(4) (3), have been synthesized by hydrothermal reactions. Compound 1 is the first example of a galloborate that contains an organic component. It crystallizes in space group P2(1)/c, and its crystal structure exhibits an infinite zigzag chain consisting of [B5O8(OH)(2)](3-) anions and GaO2N4 octahedra interconnected via corner sharing. Compound 2 crystallizes in space group P31c with a layered structure composed of GaO4, LiO4, and BO3 building units. Compound 3 belongs to chiral space group C222(1); the basic building blocks of the structure are the [B5O10](5-) cluster anion and GaO4 tetrahedron, which are interconnected to form a three-dimensional network with tunnels of Ga2B6 eight-membered rings (8-MRs) which are filled by Rb+ cations and lattice water molecules. Interestingly, Rb2Ga(B5O10)(H2O)(4) displays a moderate second-harmonic generation (SHG) response comparable to that of KH2PO4 (KDP), and it is phase matchable. Band structure and optical property calculations for Rb2Ga(B5O10)(H2O)(4) based on DFT methods were also performed.

  DOI：

  10.1021/ic3006376