单氢氧化钙 | 12177-67-2

• 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
• 中文名称: 单氢氧化钙
• 英文名称: calcium monohydroxide
• 英文别名: hydroxycalcium
• CAS: 12177-67-2
• 化学式: CaHO
• 分子量: 57.0853
• InChiKey: KIZFHUJKFSNWKO-UHFFFAOYSA-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：

  水 、 calcium 以 neat (no solvent, gas phase) 为溶剂， 生成 单氢氧化钙
  参考文献：
  名称：

  CaOH 和 CaOD 的激光荧光激发光谱：A2Π-X2Σ+ (100)-(000) 带系统和 (100)-(020) 费米共振

  摘要：

  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。

  DOI：

  10.1016/0022-2852(91)90191-c

文献信息

• Chemiluminescent reactions of Ca with hydrogen peroxide
  作者：M.D. Oberlander、R.P. Kampf、J.M. Parson

  DOI：10.1016/0009-2614(91)90048-e

  日期：1991.1

  chemiluminescence has been observed in reactions of Ca in ground and metastable (3Po) states with H2O2 in beam-gas experiments. Ground state Ca yields predominantly CaO emission, while excited state Ca gives CaOH. The ground state chemiluminescent cross section falls more steeply with increasing collisional energy. It is suggested that the different behavior of the atomic states can be attributed to a varying

  在束流气体实验中，在基态和亚稳（3 P o）态的Ca与H 2 O 2的反应中观察到电子化学发光。基态Ca主要产生CaO发射，而激发态Ca产生CaOH。随着碰撞能量的增加，基态化学发光截面下降得更陡。建议原子态的不同行为可归因于碰撞过程中H原子迁移形成H 2 O的可用时间的变化。
• 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)。
• Chemiluminescent reactions of alkaline-earth metals with water and hydrazine
  作者：Richard F. Wormsbecher、Mitchell Trkula、Cecilia Martner、Robert E. Penn、David O. Harris

  DOI：10.1016/0022-2852(83)90335-1

  日期：1983.1

  low-pressure chemiluminescent reactions of the metal atom vapors with a hydrazine oxidant. The monoamide chemiluminescence spectra are assigned by comparison with those of the isoelectronic alkaline-earth monohydroxides and monofluorides, formed with water and sulfur hexafluoride oxidants. These comparisons also allow the amide's position in the spectrochemical series for monovalent alkaline-earth compounds

  摘要 作为金属原子蒸气与肼氧化剂的低压化学发光反应的产物，首次观察到钙、锶和钡的单酰胺。单酰胺化学发光光谱是通过与水和六氟化硫氧化剂形成的等电子碱土单氢氧化物和单氟化物的光谱进行比较来确定的。这些比较还允许确定酰胺在单价碱土化合物的光谱化学系列中的位置如下：F-> OH-> NH2-> Cl-> Br-> I-。讨论了反应的动力学方面以及通过类似的气相反应生成和研究其他多原子碱土化合物的前景。
• The permanent electric dipole moment of CaOH
  作者：Charles W. Bauschlicher、Stephen R. Langhoff、Timothy C. Steimle、Jeffrey E. Shirley

  DOI：10.1063/1.459689

  日期：1990.9.15

  Theoretical calculations yield electric dipole moments ( μ) of 0.98, 0.49, and 0.11 Debye at the computed equilibrium geometries of the X 2Σ+, A 2Π, and B 2Σ+ states of CaOH. Thus the pure rotational spectra in these electronic states are expected to be weaker than the corresponding alkaline monohalides. This is consistent with our failure to observe the pure rotational spectrum of the X 2Σ+ state by microwave-optical double resonance spectroscopy, and is in agreement with our experimental determination of μ<1 D for the A 2Π3/2 state. However, the vibrational–rotational spectrum is quite strong, since dμ/dr is quite large in these ionic molecules. Using the free-ion polarizabilities, the modified Rittner model predicts a μ value of about −8 D for the X 2Σ+ state, which is in error by about 9 D. The theoretical values for total dipole moment, as well as contributions from Ca+ and OH−, can be reproduced using effective polarizabilities. However, this analysis shows that the effective polarizability of OH− is a much smaller fraction of the free-ion value than for Ca+, because Pauli repulsion restricts the OH− polarization toward the Ca+. Some account of this effect seems to be a prerequisite for the successful application of either Rittner or ligand field models to ionic systems.
• Laser excited fluorescence study of reactions of excited Ca and Sr with water and alcohols: Product selectivity and energy disposal
  作者：M. D. Oberlander、J. M. Parson

  DOI：10.1063/1.472457

  日期：1996.10.8

  Reactions of the metastable 3P0J states of Ca and Sr in atomic beams with H2O, D2O, and CH3OH yielding ground electronic state products have been observed by laser excited fluorescence of MOH, MOD, and MOCH3. The water reactions favor metal hydroxide products while methanol reactions favor methoxides. For SrOH product, spectral simulation of the B̃ 2Σ+–X̃ 2Σ+ transition based on coupled harmonic-oscillator Franck–Condon factors was used to determine crude vibrational energy distributions in the bending and metal-stretching modes, and simulation of a higher resolution scan of excitation of the ground vibrational level gave some information about the rotational energy distribution in that level. While excitation of metal stretching and rotation were considerable and not too far from the predictions of a prior model, bending was significantly colder. Limited spectroscopic constants and severe spectral congestion have precluded other successful simulations.