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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Trifluoromethyl nitrate, CF3ONO2 [German]
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Trifluoromethyl nitrate, CF3ONO2 [German]

机译:硝酸三氟甲酯,CF3ONO2 [德语]

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摘要

From different routes to CF3ONO2, the reaction of CF3OF with NO2 at room temperature under high pressure is the most favorable to synthesize CF3ONO2 in preparative scale. The pure product is isolated for the first time after repeated trap-to-trap condensation in vacuo. CF3ONO2 is a colourless gas with a boiling point of -18 +/- 3 degreesC (extrapol.) and a melting point of -163 degreesC. Trifluoromethyl nitrate decays slowly into CF2O and FNO2 at room temperature in the gas phase as well as in the liquid state at lower temperatures. Furthermore, CF3ONO2 is characterized spectroscopically by NMRI IR, Raman, and UV, and structurally by gas electron diffraction and quantum chemical calculations (B3LYP. MP2). The CF3-O bond is in the plane of the NO3 moiety, the central CF3O-NO2 bond of 1.493(6)(A) over dot is very long. The B3LYP/6-31G* calculation reproduces best the experimental data. [References: 31]
机译:从不同的途径到CF3ONO2,CF3OF与NO2在室温,高压下的反应是最有利于制备规模的CF3ONO2的方法。在真空中反复捕集阱凝结后,首次分离出纯产物。 CF 3 ONO 2是一种无色气体,其沸点为-18 +/- 3℃(极高),熔点为-163℃。硝酸三氟甲基甲烷在室温下在气相中以及在较低温度下在液态时缓慢地分解为CF2O和FNO2。此外,CF3ONO2在光谱上通过NMRI IR,拉曼光谱和UV表征,在结构上通过气相电子衍射和量子化学计算(B3LYP。MP2)表征。 CF3-O键位于NO3部分的平面内,点上的1.493(6)(A)中心CF3O-NO2键很长。 B3LYP / 6-31G *计算可以最好地再现实验数据。 [参考:31]

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