phosphine-d | 13587-50-3

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 均质其他非金属化合物
• 英文名称: phosphine-d
• 英文别名: Deuteriophosphane
• CAS: 13587-50-3
• 化学式: H₃P
• 分子量: 34.9896
• InChiKey: XYFCBTPGUUZFHI-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  1
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  phosphine-d 、 氢氰酸 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  膦-氰化氢配合物的旋转光谱和结构

  摘要：

  通过脉冲喷嘴，傅立叶变换微波光谱技术观察了弱结合的复合物（PH 3，HCN）在其振动基态下的旋转光谱。同位素物种（PH 3，HC 14 N），（PH 3，DC 14 N）和（PH 3，HC 15 N）表现出对称顶峰型光谱，从中可以准确地得到光谱常数B 0，D J，D JK和X aa（14 N）已确定。对于（PH 3，HC 14N）相应的值是：乙0 = 1553.3709（1）兆赫，d Ĵ = 3.306（3）千赫，d JK = 256.9（6）kHz和X AA（14 N）= -4.3591（14）兆赫。由光谱常数确定的配合物的几何形状是处于平衡状态的C 3v对称性之一，HCN分子沿PH 3的C 3轴排列并取向为与P原子形成氢键。从P到C核的有效距离为r（P⋯C）= 3.913Å。

  DOI：

  10.1016/0301-0104(84)85271-4
• 作为产物：
  描述：

  phosphorus 在 sodium hydroxyde 作用下， 以 水 、 重水 为溶剂， 生成 phosphine-d
  参考文献：
  名称：

  PH2D和PHD2的微波光谱，以及膦的谐波力场和结构

  摘要：

  摘要 PH 2 D 和PHD 2 纯旋转光谱的测量已经扩展到包括新的Q 分支跃迁和R 分支跃迁。首次独立评估了旋转常数以及一些四次和六次离心畸变常数。已重新分析 PD 3 的光谱，使常数与报告的 PH 3 常数一致。新结果已纳入谐波力场分析。已经估计了基态平均 (r 2 ) 和平衡 ( re ) 结构。

  DOI：

  10.1016/0022-2852(86)90253-5

文献信息

• Vibration-Rotation Bands of Phosphine-d1: Analysis of the ν3a and ν2 Bands
  作者：R.J. Kshirsagar、V.A. Job

  DOI：10.1006/jmsp.1993.1225

  日期：1993.9

  Abstract The ν 3 a (PD stetching mode) and ν 2 (inversion mode) bands of the PH 2 D molecule have been analyzed. The ν 3 a band is of type A while the ν 2 band is an A / C -hybrid band. It was found that the observed ground state combination differences could not be reproduced with the parameters reported in the literature (McRae et al. , J. Mol. Spectrosc. 116, 58-70(1986)). Improved ground state

  摘要 分析了 PH 2 D 分子的 ν 3 a (PD 拉伸模式) 和 ν 2 (反转模式) 带。ν 3 a 带是A型，而ν 2 带是A / C-混合带。发现观察到的基态组合差异不能用文献中报道的参数重现（McRae 等，J. Mol. Spectrosc. 116, 58-70(1986)）。通过同时对微波数据和基态组合与 ν 3 a 和 ν 2 波段的差异进行最小二乘拟合，获得了改进的基态参数。ν 3 a 和 ν 2 状态的参数直到六性畸变项已经由具有 4.0 × 10 -4 和 4.9 × l0 -4 cm -1 的 RMS 偏差的 505 和 842 条线的最小二乘拟合确定， 分别。
• Melville, H. W.; Bolland, J. L., Proceedings of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences, 1937, vol. 160, p. 384 - 406
  作者：Melville, H. W.、Bolland, J. L.

  DOI：——

  日期：——
• Equilibrium in the Exchange of Hydrogen between Phosphine and Water
  作者：Ralph E. Weston、Jacob Bigeleisen

  DOI：10.1063/1.1700770

  日期：1952.9

  The exchange equilibrium PH2D(g)+H2O(l)=PH3(g)+HDO(l) has been measured at 25°C by the use of dilute sulfuric acid and buffer solutions as a catalyst. From this measurement and the ratio of the vapor pressures of H2O and HDO the equilibrium constant for the exchange PH2D(g)+H2O(g)=PH3(g)+HDO(g) is calculated to be 1.52 at 25°C. The latter experimental value is combined with a theoretical computation of the temperature independent factor of the equilibrium constant to evaluate the difference in the zero point energies of PH3 and PH2D. This leads to the equation, which is valid up to about 500°K, Kg=0.781e198/T. This equation is in good agreement with calculations based on the spectra of PH3 and PD3 and the rule of the geometric mean.
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: P: MVol.C, 16, page 31 - 33
  作者：

  DOI：——

  日期：——
• The ground vibrational states of PH 2 D and PHD 2
  作者：O.N Ulenikov、H Bürger、W Jerzembeck、G.A Onopenko、E.S Bekhtereva、O.L Petrunina

  DOI：10.1016/s0022-2860(01)00826-2

  日期：2001.12

  The high resolution (2.3-3.1 x 10(-3) cm(-1)) Far infrared Fourier transform spectrum of PH2D and PHD2 was recorded in the 20-160 cm(-1) region. Assignments were made using a specially developed computer-assisted automatic 'two pair transition' method. Altogether, 1300 and 590 infrared transitions of the PHD2 and PH2D species, respectively, were fitted together with appropriately weighted microwave transitions to derive the rotational and centrifugal distortion parameters up to eighth order of the ground vibrational states of both molecules. The parameters obtained from these fits reproduce the microwave transitions with accuracies close to experimental uncertainties. A few of microwave transitions were shown to be blended, or misassigned. The rms deviations for the infrared data are 1.01 x 10(-4) and 1.05 x 10(-4) cm(-1) for PH2D and PHD2, respectively, which is also close to the experimental uncertainty. (C) 2001 Elsevier Science B.V. All rights reserved.