(dihydrogen)dicarbonyltris(dimethylphenylphosphine)rhenium(I) tetrafluoroborate | 137167-75-0

• 英文名称: (dihydrogen)dicarbonyltris(dimethylphenylphosphine)rhenium(I) tetrafluoroborate
• CAS: 137167-75-0
• 化学式: BF₄*C₂₆H₃₅O₂P₃Re
• 分子量: 745.496
• InChiKey: UASBTERBFOIJOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  cis,mer-hydridodicarbonyltris(dimethylphenylphosphine)rhenium(I) 、 tetrafluoroboric acid dimethyl ether complex 以 二氯甲烷-D2 为溶剂， 生成 dihydridodicarbonyltris(dimethylphenylphosphine)rhenium(III) tetrafluoroborate 、 (dihydrogen)dicarbonyltris(dimethylphenylphosphine)rhenium(I) tetrafluoroborate
  参考文献：
  名称：

  [ReH2(CO)2(PMe2Ph)3]+ a dihydride complex with classical and nonclassical tautomeric forms in equilibrium

  摘要：

  Reactions of [ReH3(CO)(PMe2Ph)3] (1) with PMe2Ph or CO in refluxing THF give the monohydride complexes trans-ReH(CO)(PMe2Ph)4 (2) and cis,mer-[ReH(CO)2(PMe2Ph)3] (3), respectively. Protonation of 2 with HBF4.OMe2 in CH2Cl2 at 298 K gives the classical dihydride complex [ReH2(CO)2(PMe2Ph)3]+ (4), while protonation of 3 in CD2Cl2 at 193 K results in an equilibrium mixture of the classical dihydride complex [ReH2(CO)2(PMe2Ph)2]+ (5a) and its nonclassical dihydrogen tautomer [Re(eta(2)-H2)(CO)2(PMe2Ph)3]+ (5b). The eta(2)-HD isotopomer of 5b, formed by protonation of the corresponding monodeuteride complex, shows a 1J(HD) value of 31 Hz in the H-1 NMR spectrum. Variable-temperature H-1 NMR equilibrium studies for the conversion of 5a to 5b produce the thermodynamic parameters DELTA-H = 1.7 +/- 0.4 kcal mol-1 and DELTA-S = 8 +.- 3 cal mol-1 K-1. The lower limit of DELTA-G not-equal for the conversion of 5b to 5a at 223 K is estimated to be 11.5 +/- 0.3 kcal mol-1.

  DOI：

  10.1021/om00037a044