ChemPhysChem 2011-06-20

Aggregation of 2-aminobenzimidazole--a combined experimental and theoretical investigation.

Silvia E Angelova, Milena I Spassova, Vera V Deneva, Marin I Rogojerov, Liudmil M Antonov

Index: ChemPhysChem 12(9) , 1747-55, (2011)

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Abstract

An investigation of 2-aminobenzimidazole was carried out by calculations at HF, MP2, and DFT levels of theory and also by UV and IR spectroscopy. The quantum chemical calculations predict a full shift of the equilibrium towards the amino form, but the absorption spectra in different solvents distinctly show a two-component equilibrium system. Examination of possible equilibria in solution shows that an equilibrium between two dimeric forms of the amino tautomer of 2-aminobenzimidazole explains the spectral observations.Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.