3,3-(CO)2-7-SMe2-3,1,2-closo-RhC2B9H10 | 151564-18-0

• 英文名称: 3,3-(CO)2-7-SMe2-3,1,2-closo-RhC2B9H10
• CAS: 151564-18-0
• 化学式: C₆H₁₆B₉O₂RhS
• 分子量: 352.462
• InChiKey: HLVLKEZAJWNQSU-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

• 作为反应物：
  描述：

  3,3-(CO)2-7-SMe2-3,1,2-closo-RhC2B9H10 、 碘 以 乙醚 为溶剂， 以68%的产率得到(η-9-SMe2-7,8-C2B9H10)Rh(CO)I2
  参考文献：
  名称：

  Charge-compensated carbarhodaboranes. Synthesis and molecular structures of 3-L-3,3- (I) 24-SMe2-3,1,2-closo-RhC2B9H10, L = CO or PPh3

  摘要：

  Reaction of 3,3-(CO)(2)-4-SMe2-3,1,2-closo-RhC2B9H10 with iodine results in the formation of 3-(CO)-3,3-(I)(2)-4-SMe2-3,1,2-closo-RhC2B9H10, 1. Reaction between 1 and PPh3 results in substitution of the carbonyl group to afford 3-PPh3-3,3-(I)(2)-4-SMe2-3, 1, 2-closo-RhC2B9H10, 2. Both new compounds have been fully characterised by multinuclear NMR spectroscopy and also by a single crystal X-ray diffraction studies. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(98)00011-4
• 作为产物：
  描述：

  Tl{9-SMe2-7,8-nido-C2B9H10} 、 di(rhodium)tetracarbonyl dichloride 以 二氯甲烷 为溶剂， 以52%的产率得到3,3-(CO)2-7-SMe2-3,1,2-closo-RhC2B9H10
  参考文献：
  名称：

  The chemistry of monoanionic carbaborane ligands. Synthesis and structure of compounds with carbonyl and cycloocta-1,5-diene ligands additionally bound to metal atoms, including a cationic carbametallaborane

  摘要：

  Reaction of [(ML2Cl)2] with Tl[9-SMe2-nido-7,8-C2B9H10] affords the new compounds [3,3-L2-4-SMe2-closo-3,1,2-MC2B9H10]. Compounds 1 (M = Rh, L = CO), 2 (M = Rh, L2 = eta2,eta2-1,5-C8H12) and 3 (M = Pd, L2 = eta2,sigma-5-OMe-C8H12) were characterised by microanalysis, multinuclear NMR spectroscopy and, in the case of 1 and 2, single-crystal X-ray diffraction studies. The experimentally determined conformations of the ML2 fragments relative to the carbaborane ligands in 1 and 2 are in broad agreement with those predicted by analysis of the results of extended Huckel molecular orbital (EHMO) calculations on model compounds, especially in the case of 2. Reaction of 3 with HBF4 in diethyl ether affords the cationic heteroborane [3-(eta2,eta2-1,5-C8H12)-4-SMe2-closo-3,1,2-PdC2B9H10]+ 4+. Crystallographic study of 4+BF4- reveals a molecular conformation substantially influenced by H ... F inter-ion contacts. Comparative EHMO calculations on 2 and 4+ imply that the majority of the additional positive charge in the latter is not localised on the pendant sulfur atom alone, but rather is delocalised over the 12 cluster vertices and the atoms directly bonded to them.

  DOI：

  10.1039/dt9930001917