Predicting the Air Stability of Phosphines

Abstract

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.