tetraphosphorus trisulfide boron triiodide | 366837-13-0

• 英文名称: tetraphosphorus trisulfide boron triiodide
• CAS: 366837-13-0
• 化学式: BI₃P₄S₃
• 分子量: 611.618
• InChiKey: NMSPRRKAQRMKMZ-KVSKUHBBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  三硫化四磷 、 三碘化硼 以 二硫化碳 为溶剂， 以81%的产率得到tetraphosphorus trisulfide boron triiodide
  参考文献：
  名称：

  A Theoretical and Experimental Study on the Lewis Acid−Base Adducts (P₄E₃)·(BX₃) (E = S, Se; X = Br, I) and (P₄Se₃)·(NbCl₅)

  摘要：

  The Lewis acid-base adducts (P4E3). (BX3) (E = S, Se; X = Br, I) and (P4Se3). (NbCl5) have been prepared and characterized by Raman, IR, and solid-state P-31 MAS NMR spectroscopy. Hybrid density functional calculations (B3LYP) have been carried out for both the apical and the basal (P4E3). (BX3) (E = S, Se; X = Br, I) adducts. The thermodynamics of all considered species has been discussed. In accordance with solid-state P-31 MAS NMR and vibrational data, the X-ray powder diffraction structures Of (P4S3). (BBr3) [monoclinic, space group P2(1)/m (No. 11), a = 8.8854(l) Angstrom, b = 10.6164(2) Angstrom, c = 6.3682(l) Angstrom, beta = 108.912(1)degrees, V = 568.29(2) Angstrom (3), Z = 2] and (P4S3). (BI3) [orthorhombic, space group Pnma (No. 62), a = 12. 5039(5) Angstrom, b = 11.3388(5) Angstrom, c = 8.9298(4) Angstrom, V = 1266.09(9) Angstrom (3), Z = 4] indicate the formation of an apical P4S3 Complex in the reaction Of P4S3 with BX3 (X = Br, I). Basal adducts are formed when P4Se3 is used as the donor species. Vibrational assignment for the normal modes of these adducts has been made on the basis of comparison between theoretically obtained and experimentally observed vibrational data.

  DOI：

  10.1021/ic001384x