氢氧化钙 | 12323-38-5

• 中文名称: 氢氧化钙
• 英文名称: calcium monohydroxide-d1
• 英文别名: calcium hydroxide
• CAS: 12323-38-5
• 化学式: CaHO
• 分子量: 58.0774
• InChiKey: KIZFHUJKFSNWKO-DYCDLGHISA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.94
• 重原子数：
  2.0
• 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：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  calcium 、 hydrogen peroxide 以 gaseous matrix 为溶剂， 生成 氢氧化钙
  参考文献：
  名称：

  CaOD 的转变

  摘要：

  使用染料激光激发光谱研究了 CaOD 在 5550 A 附近的 B2Σ+-X2Σ+ 跃迁。对 000-000 带进行了旋转分析，并为两种状态建立了 r0 结构。对于 B2Σ+ 状态，发现以下键长：rCaO = 1.9697 A 和 rOH = 0.9179 A，而对于 X2Σ+ 状态，rCaO = 1.9849 A 和 rOH = 0.9207 A。

  DOI：

  10.1016/0022-2852(91)90166-8

文献信息

• Laser fluorescence excitation spectroscopy of CaOH and CaOD: The A2Π-X2Σ+ (100)-(000) band system and the (100)-(020) Fermi resonance
  作者：John A. Coxon、Mingguang Li、Paul I. Presunka

  DOI：10.1016/0022-2852(91)90191-c

  日期：1991.11

  A2Π-X2Σ+ (100)-(000) bands of the gas-phase CaOH and CaOD radicals have been rotationally analyzed by high-resolution laser spectroscopy. The A 2 Π 3 2 component of the (100) level of CaOH and the A 2 Π 1 2 component of the (100) level of CaOD are severely perturbed by the A2Π (020) level through Fermi resonance. Each of the four subbands of CaOH and CaOD has been fitted separately. Selective detection

  摘要 利用高分辨率激光光谱对气相 CaOH 和 CaOD 自由基的 A2Π-X2Σ+ (100)-(000) 谱带进行了旋转分析。CaOH的(100)能级的A 2 Π 3 2 成分和CaOD的(100)能级的A 2 Π 1 2 成分通过费米共振受到A2Π (020)能级的严重干扰。CaOH 和 CaOD 的四个子带中的每一个都已单独拟合。激光诱导荧光的选择性检测有效地增强和简化了激发光谱，并促进了扰动子带的分析。
• Laser spectroscopy of the A-X transitions of CaOH and CaOD
  作者：Robert C. Hilborn、Zhu Qingshi、David O. Harris

  DOI：10.1016/0022-2852(83)90338-7

  日期：1983.1

  Abstract The A - X transitions of gas phase CaOH and CaOD, produced in a low-pressure flow system, were studied by low- and high-resolution laser spectroscopy. The vibrational structure of the low-lying vibrational levels of both the A and X states were determined. A detailed rotational analysis of the (0, 0, 0)-(0, 0, 0) bands of the A - X system is presented. The spectra are well described by a 2

  摘要 通过低分辨率和高分辨率激光光谱研究了低压流动系统中产生的气相 CaOH 和 CaOD 的 A - X 跃迁。确定了 A 和 X 状态的低振动能级的振动结构。介绍了 A-X 系统的 (0, 0, 0)-(0, 0, 0) 波段的详细旋转分析。光谱由 2 Π- 2 Σ 模型很好地描述，其中分子在两种状态下都是线性的。对 (0, 1, 0)-(0, 1, 0) 能带的初步分析表明，A 2 Π 电子态的 Renner 参数 ϵ 等于 0.073(1)。
• Millimeter‐wave rotational spectroscopy of MgOD and CaOD (<i>X</i> ²Σ⁺)
  作者：B. P. Nuccio、A. J. Apponi、L. M. Ziurys

  DOI：10.1063/1.470030

  日期：1995.12

  Pure rotational spectra of CaOD and MgOD have been recorded in the range 200–390 GHz using millimeter/sub-mm direct absorption spectroscopy. Transitions arising from the (000), (010), (020), and (100) modes have been measured for the 2Σ+ ground electronic states of these free radicals. The data were analyzed successfully using a linear 2Σ+ model for CaOD; for MgOD, only the (000) and (010) states could be fit with this Hamiltonian. Moreover, the (010) data required the addition of a substantial pΠ term to account for contamination of excited 2Π electronic states. For both species, the α2 vibration–rotation term was found to be negative, in contrast to MgOH and CaOH, suggesting a less anharmonic contribution to the bending potential in CaOD and MgOD. These measurements also indicate a shorter O–H bond in MgOH than the other alkaline earth hydroxide radicals, which likely results because this species is quasilinear.
• Dye laser excitation studies of the Ã 2Π(100)/(020)–X̃ 2Σ+(020)/(000) bands of CaOD: Analysis of the Ã 2Π(100)∼(020) Fermi resonance
  作者：Mingguang Li、John A. Coxon

  DOI：10.1063/1.471762

  日期：1996.4.1

  The CaOD Ã 2Π(100)/(020)–X̃ 2Σ+(020)/(000) bands have been rotationally analyzed via high resolution laser excitation. All measured line positions have been included in a global matrix deperturbation that takes account of the Renner–Teller, spin–orbit, and Fermi resonance interactions occurring in the Ã(100)(020) 2Π vibronic manifold. The corresponding bands of CaOH were studied previously; in the present work, two new CaOH subbands, Ã(020)κ 2Π–X̃(020), were recorded, and the complete data set for CaOH has been refitted using the improved model reported in this paper. The Fermi resonance parameter for CaOD has been determined as ‖W1‖=5.2707(22) cm−1; for CaOH, the newly determined value, ‖W1‖=10.3256(5) cm−1 is very close to that determined originally. The (100)∼(020) Fermi interaction in the X̃ 2Σ+ state has also been investigated for both isotopomers. The vibrational dependence of the Renner–Teller parameter εω2 has been characterized, yielding values of the anharmonic quartic parameter, ĝ4=−0.1002(3) and −0.0666(5) cm−1 for CaOH and CaOD, respectively. The ‘‘harmonic’’ Renner–Teller parameters are thus deduced as εω2=−35.6622(19) and −26.5605(31) cm−1 for CaOH and CaOD, respectively. The equilibrium bond lengths, molecular force constants and Coriolis coupling constants for both the à and X̃ states have been evaluated.