engleski

Hyperstrong Neutral Organic Bases: Phosphazeno azacalix[3](2, 6)pyridines

The gas phase basicities and pKa values in acetonitrile of tris(phosphazeno) substituted azacalix[3](2, 6)pyridine and some related compounds are examined by DFT computational method. It is shown that the hexakis(phosphazeno) derivative of azacalix[3](2, 6)pyridine is a hyperstrong neutral base as evidenced by the absolute proton affinity (APA) of 314.6 kcal mol-1 and pKa (MeCN) of 37.3 units. It is a consequence of the very strong bifurcated hydrogen bond (32 kcal mol-1) and substantial cationic resonance effect.

superbases

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