Naslov
High basicity of alkylated 2-tetrazenes: an ab initio study

Autori
Kovačević, Borislav ; Maksić, Zvonimir ; Rademacher, Paul

Izvornik
Chemical physics letters (0009-2614) 293 (1998), 3-4; 245-250

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

Ključne riječi
Proton affinity; Basicity of tetrazenes; ab initio calculations

Sažetak
The spatial and electronic structure of the parent 2-tetrazene and its tetramethyl- and ethyl derivatives are examined by ab initio approach. It is shown by using the MP2(fc)/6-311+G**//HF/6-31G* + ZPVE(HF/6-31G*) model that alkylated tetrazenes exhibit strong intrinsic basicity as evidenced by their high absolute proton affinities. The latter is due to appreciable electron density concentration at terminal nitrogen atoms, increased pi -electron delocalization in conjugate acids and the electron density relaxation effect occuring upon protonation.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA