[Pt(Se(2-pyrimidyl))2(bis(diphenylphosphino)methane)] | 1437797-45-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: [Pt(Se(2-pyrimidyl))2(bis(diphenylphosphino)methane)]
• 英文别名: [Pt(Se(2-pyrimidyl))₂(bis(diphenylphosphino)methane)]；[Pt(Sepym)₂(dppm)]；[Pt(SeC4H3N2)₂(dppm)]
• CAS: 1437797-45-9
• 化学式: C₃₃H₂₈N₄P₂PtSe₂
• 分子量: 895.56
• InChiKey: FRVPAHSZOINLMB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.75
• 重原子数：
  42.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  51.56
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  dichloro(bis(diphenylphosphino)methane)platinum(II) 、 NaSe(2-pyrimidyl) 以 甲醇 、 苯 为溶剂， 反应 4.0h， 以67%的产率得到[Pt(Se(2-pyrimidyl))2(bis(diphenylphosphino)methane)]
  参考文献：
  名称：

  Cis configured bis phosphine platinum(II) chalcogenolate complexes: Structures, NMR and computational studies

  摘要：

  Reactions of [PtCl2((PP)-P-boolean AND)] ((PP)-P-boolean AND = dppm, dppe or dppp) with Pb(SMes)(2) and sodium arylchalcogenolates yielded mononuclear complexes of the type, cis-[Pt(EAr) 2(PXP)] [EAr = EMes (E = S, Se or Te; Mes = mesityl), Sepym (pym = 2-pyrimidyl) or SepymMe(2) (pymMe(2) = 4,6-dimethyl-2-pyrimidyl]. These complexes were characterized by elemental analyses and NMR (H-1, P-31) spectroscopy. The molecular structures of [Pt(SeMes)(2)(dppp)]center dot 1\2C(6)H(6), [Pt(TeMes)(2)(dppp)]center dot 3C(6)H(6), [Pt(SeC4H3N2)(2)(dppm)] and [Pt{SeC4H(4,6-Me2) N2} 2(dppm)]center dot CH2Cl2 were established by single crystal X-ray diffraction analyses. An attempt has been made to rationalize the NMR data with the nature of chelated bis phosphine ligand, chalcogen atom and aryl substituent on the chalcogen atom. The energy difference (Delta E), calculated by DFT, is very small between various conformers. The calculated Delta E between various conformers of mesitylthiolate dppp complex lies in the range of 0.1- 1.0 kcal/ mol; the same for mesitylselenolate complex lies in the range of 0.5e2.2 kcal/ mol and for mesityltellurolate complex it is in the range of 1.0 - 3.0 kcal/ mol. (C) 2013 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2013.03.030