trifluorosilylmethanone | 129839-65-2

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 类金属盐
• 英文名称: trifluorosilylmethanone
• CAS: 129839-65-2
• 化学式: CF₃OSi
• 分子量: 113.091
• InChiKey: AAXJKDSBVRZDOE-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：

  trifluorosilanylium 、 一氧化碳 以 gaseous matrix 为溶剂， 生成 trifluorosilylmethanone
  参考文献：
  名称：

  Experimental and Theoretical Studies of SiF_n(CO)₂⁺ Cations with n = 2 and 3:  A Search for Pentacoordinate Cationic Silicon

  摘要：

  The addition of carbon monoxide to the fluorosilicon cations SiF+, SiF2.+, and SiF3+ has been investigated in helium buffer gas at (294 +/- 3) K and (0.35 +/- 0.01) Torr using a selected-ion flow tube (SIFT) apparatus. The monofluorosilicon cation was found to be unreactive toward CO, whereas both the difluoro- and trifluorosilicon cations consecutively added two CO molecules. Molecular orbital calculations, using density functional theory (DFT) performed at the B-LYP/6-31G(d,p) level, showed that the lowest-energy isomer on the SiF3(CO)(2)(+) potential energy surface has a trigonal bipyramidal structure in which a pentacoordinate Si atom is surrounded by two axial CO ligands (bonded through C) and three equatorial F substituents. he ion at the global minimum on the SiF2(CO)(2)(.+) potential energy surface has a structure between that of a distorted tetrahedron and a trigonal bipyramid in which both CO molecules are axial and the two fluorine atoms and the unpaired electron are equatorial. Other low-lying isomers have trigonal bipyramidal structures in which one or both CO ligands are bonded to silicon through oxygenn or have tetrahedral structures in which an F3SiCO+ or F2SiOC.+ ion is solvated by CO. A multicollision-induced dissociation (CID) study of the product SiF3(CO)(2)(+) indicated the presence of at least three structural isomers, whereas the CID of SiF2(CO)(2)(.+) was less conclusive.

  DOI：

  10.1021/jp970979j