High basicity of phosphorus–proton affinity of tris-(tetramethylguanidinyl)phosphine and tris-(hexamethyltriaminophosphazenyl)phosphine by DFT calculations
- 24 February 2006
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 14,p. 1524-1526
Abstract
It is shown by approximate but reliable DFT calculations that the title compounds represent very strong superbases in gas phase and MeCN. In particular, tris-(hexamethyltriaminophosphazenyl)phosphine has a proton affinity, PA, of 295.5 kcal mol−1 and records a pKa(MeCN) of 50 ± 1 units.Keywords
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