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

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.

Proton affinity; Basicity of tetrazenes; ab initio calculations

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