High basicity of phosphorus-proton affinity of tris-(tetramethylguanidinyl)phosphine and tris-(hexamethyltriaminophosphazenyl)phosphine by DFT calculations.
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.
Quantum Chemistry Group, Division of Organic Chemistry and Biochemistry, Ruder Bosković Institute, Bijenicka c. 54, 10000 Zagreb-HR, Croatia. boris@spider.irb.hr
Borislav
B
Kovacević
Zvonimir B
ZB
Maksić