Predicting the Air Stability of Phosphines

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• 作者：Beverly Stewart ; Anthony Harriman ; Lee J. Higham
• 刊名：Organometallics
• 出版年：2011
• 出版时间：October 24, 2011
• 年：2011
• 卷：30
• 期：20
• 页码：5338-5343
• 全文大小：891K
• 年卷期：v.30,no.20(October 24, 2011)
• ISSN：1520-6041

文摘

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.