Aethyl-dideuterio-phosphin | 57122-71-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: Aethyl-dideuterio-phosphin
• 英文别名: Ethyl-dideuterio-phosphin；ethylphosphine；Dideuterio(ethyl)phosphane
• CAS: 57122-71-1
• 化学式: C₂H₇P
• 分子量: 64.0355
• InChiKey: JLHMVTORNNQCRM-SMZGMGDZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 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：

  diborane-d6 、 Aethyl-dideuterio-phosphin 以 neat (no solvent) 为溶剂， 生成 ethylphosphine-d2-borane-d3
  参考文献：
  名称：

  CH3CH2PH2BH3的构象稳定性来自氙溶液的温度相关FT-IR光谱和r0结构参数。

  摘要：

  已记录了溶解在液态氙中的乙基膦-硼烷，CH3CH2PH2BH3和乙基膦-硼烷-d5的红外光谱（3500-400 cm（-1））的可变温度（-55--100摄氏度）研究。根据这些数据，焓差已确定为86 +/- 8 cm（-1）（1.03 +/- 0.10 kJ / mol），反式构象异构体越稳定。给出了两个合规者的完整振动分配，这与从头算MP2 / 6-31G（d）计算中获得的预测频率一致。从RHF / 6-31G（d）和/或MP2 / 6-31G（d）从头算起就获得了最佳的几何形状，构象稳定性，谐波力场，红外强度，拉曼活性和去极化比。适当时将这些数量与相应的实验数量进行比较，并对一些相似的分子得出相应的结果。r0结构参数是从先前报道的微波旋转常数和从头算的预测参数的组合中获得的。

  DOI：

  10.1016/s1386-1425(99)00107-9

文献信息

• Spectra and structure of phosphorus–boron compounds. XXI. Microwave spectrum of ethylphosphine–borane
  作者：J. R. Durig、P. A. Brletic、Y. S. Li、S. A. Johnston、J. D. Odom

  DOI：10.1063/1.442241

  日期：1981.8.15

  The microwave spectra of CH3CH2PH2 11BH3, CH3CH2PH2 10BH3, and CH3CH2PH2 11BD3 have been recorded in the region 18.0–39.0 GHz and those of CH3CH2PD2 11BH3 and CH3CH2PD2 11BD3 in the range 26.5–39.0 GHz. a-type transitions were observed and R-branch assignments have been made for all isotopes in the ground vibrational state. From the relative intensities of the microwave transitions, the Stark effect, and the experimental rotational constants, it has been determined that the assigned spectra result from the trans conformer which is believed to be more stable than the gauche form at ambient temperature. The dipole moment components for trans-ethylphosphine–borane were determined from the Stark effect to be ‖μa‖ = 4.66±0.01, ‖μb‖ = 1.34±0.03, and ‖μt‖ = 4.85±0.02 D. With reasonable assumptions for the ethyl moiety, the following structural parameters for trans-ethylphosphine–borane were calculated: r(B–P) = 1.914±0.018 Å, r(B–H) = 1.205±0.013 Å, r(P–H) = 1.408±0.016 Å, r(P–C) = 1.823±0.016 Å, ∢BPC = 115.0°±1.1°, ∢PBH = 106.1°±3.4°, ∢CPH = 103.4°±3.7°, and ∢PCC = 115.1°±2.5°. These results are compared to similar quantities in some analogous molecules.