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

Autori
Despotović, Ines ; Kovačević, Borislav ; Maksić, Zvonimir

Izvornik
Organic Letters (1523-7060) 9 (2007), 23; 4709-4712

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
superbases

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA