tetraphosphorus hexaoxide diselenide | 70983-22-1

• 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: tetraphosphorus hexaoxide diselenide
• CAS: 70983-22-1
• 化学式: O₆P₄Se₂
• 分子量: 377.811
• InChiKey: HGVGDWICOMWYIS-FIRGSJFUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.27
• 重原子数：
  12.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.38
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  phosphorus(III) oxide 、 selenium 在 碘 作用下， 以 not given 为溶剂， 生成 tetraphosphorus hexaoxide diselenide
  参考文献：
  名称：

  Study of the Geometrical Structure and the Vibrational Spectra of P4O8, P4O6S2, and P4O6Se2

  摘要：

  In the present work the bonding situation within the P4O6X2 (X = O, S and Se) series is analysed by means of the geometrical structures and the IR spectra of those molecules. The experimental data are obtained from pure P4O8 and P4O6Se2 crystals which could be synthesized for the first time. The theoretical geometrical structures were obtained by employing the Hartree-Fock method in combination with a basis set of double zeta quality plus polarization functions. Theoretical vibrational spectra calculated with the same method were refined by using the Scaled Quantum Mechanical method proposed by Pulay. Our study shows that the doubly substituted compounds behave very similar to the monosubstituted molecules, e. g. shifts of the vibrational frequencies result mainly from the differences in the bond strengths of the P = X units and the different masses of the substituents, while the bonding situation within the P4O6 frame remains nearly unchanged within this series.

  DOI：

  10.1002/(sici)1521-3749(199804)624:4<642::aid-zaac642>3.0.co;2-4

文献信息

• Jansen; Tellenbach, Zeitschrift fur Anorganische und Allgemeine Chemie, 1998, vol. 624, # 8, p. 1267 - 1271
  作者：Jansen、Tellenbach

  DOI：——

  日期：——
• Darstellung, Kristallstruktur und spektroskopische Charakterisierung von P4O6Se3
  作者：J. Clade、M. Jansen

  DOI：10.1002/zaac.19966221003

  日期：1996.10

  AbstractP4O6Se3 wurde durch photochemische Selenierung von P4O6 mit rotem Selen erstmals in reiner Form dargestellt. Die Verbindung kristallisiert monoklin, Raumgruppe P21/a, mit a = 973,6(2); b = 846,9(2); c = 1277,7(3) pm; β = 90,56(2)°; Z = 4; 1358 Diffraktometerdaten; R1 = 0,044; wR2 = 0,099. Bindungslängen und ‐winkel innerhalb des Moleküls sowie die Anordnung der Moleküle im Kristall werden diskutiert; schwingungsspektroskopische (IR und Raman) und 31P‐NMR‐Daten (Lösung) werden mitgeteilt.