Predicting the Air Stability of Phosphines
Predicting the Air Stability of Phosphines
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DOI：
10.1021/om200070a
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发表时间：
2011-10-24
期刊：
影响因子：
2.8
通讯作者：
Higham, Lee J.
中科院分区：
文献类型：
--
作者：
Stewart, Beverly;Harriman, Anthony;Higham, Lee J.
DFT 计算构成了能够预测磷化氢空气稳定性的模型的基础。考虑了 18 种伯膦的敏感性；该模型还预测了从苯基膦到三苯基膦稳定性增加的趋势。有证据表明，每种相应膦的自由基阳离子 SOMO 能量可能是其空气稳定性/敏感性的关键。
DFT calculations form the basis of a model capable of predicting the air stability of phosphines. The sensitivity of 18 primary phosphines is accounted for; the model also predicts the trend of increasing stability from phenylphosphine to triphenylphosphine. There is evidence that the radical cation SOMO energy for each corresponding phosphine may be key to its air stability/sensitivity.