High basicity of tris-(tetramethylguanidinyl)-phosphine imide in the gas phase and acetonitrile—a DFT study

Abstract

It is shown by reliable density functional theory (DFT) calculations that compounds 4 and 6 are very powerful neutral organic superbases as evidenced by the calculated proton affinities in the gas phase 305.4 kcal mol −1 (44.8) and 287.8 kcal mol −1 (37.8), respectively, and the corresponding calculated p K a values in acetonitrile given within parentheses.