Boric acid, barium salt | 37228-06-1

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 碱土金属氧阴离子化合物
• 英文名称: Boric acid, barium salt
• 英文别名: barium(2+);hydrogen borate
• CAS: 37228-06-1
• 化学式: BHO₃*Ba
• 分子量: 197.147
• InChiKey: CTIFUZHVYFTURN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.7
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  66.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  barium(II) nitrate 、 硼酸 在 potassium hydroxide 作用下， 反应 10.0h， 生成 Boric acid, barium salt
  参考文献：
  名称：

  Ba(BO2OH) – Hydroflux 的单质子化单硼酸盐，显示出强烈的二次谐波

  摘要：

  在约 250 °C 的 KOH 助熔剂的超碱性条件下，由 Ba(NO 3 ) 2和 H 3 BO 3获得无色、空气稳定的 Ba(BO 2 OH) 晶体的纯样品。产物的形成取决于水基摩尔比和原料的摩尔比。B(OH) 3充当质子供体（布朗斯台德酸）而不是氢氧化物受体（路易斯酸）。Ba(BO 2 OH) 在非中心对称正交空间群P 2 1 2 1 2 1中结晶。氢键连接几乎平面的 (BO 2 OH) 2−与HCO 3 -同构的阴离子形成间规链。IR 和拉曼光谱证实存在与弱氢键有关的羟基。在空气中加热到约 450 °C 时，Ba(BO 2 OH) 脱水成 Ba 2 B 2 O 5。此外，Ba(BO 2 OH) 晶体的非中心对称结构通过与功率相关的共焦二次谐波 (SHG) 显微镜得到验证，表明在环境大气中的转换效率很高。

  DOI：

  10.1002/zaac.202200193

文献信息

• Hydrothermal Synthesis and Crystal Structures of Two Novel Acentric Mixed Alkaline Earth Metal Berylloborates Sr₃Be₂B₅O₁₂(OH) and Ba₃Be₂B₅O₁₂(OH)
  作者：Colin D. McMillen、Joseph W. Kolis

  DOI：10.1021/ic2008705

  日期：2011.7.18

  The synthesis and structure of the isostructural acentric compounds Sr3Be2B5O12(OH) (1) and Ba3Be2B5O12(OH) (2) are reported for the first time. These compounds crystallize in the space group R3m, and the unit cell parameters are a = 10.277(15) angstrom and c = 8.484(17) angstrom for land a = 10.5615(15) angstrom and c = 8.8574(18) angstrom for 2. The structures consist of a network of [Be2B4O12(OH)] units interwoven with a network consisting of MO9 polyhedra (M = Sr, Ba) and BO3 triangles and exemplify how acentric building blocks such as [BO3](3-), [BO4](5-), and [BeO4](6-) can be especially suitable to build noncentrosymmetric long-range structures. Both networks are centered on the 3-fold rotation axis and present themselves in alternating fashion along [001]. Acentricity is imparted by the alignment of the polarities of BO3 and BeO4 environments. Infrared spectroscopy has been used to confirm the local geometries of B and Be, as well as the presence of hydroxide in the crystal structure. Another interesting feature of these compounds is the presence of disorder involving Be and B at the tetrahedral Be site. The degree of the disorder has been confirmed by observing a noticeable shortening of average Be-O bond distances.