Aggregation of 2‐Aminobenzimidazole—A Combined Experimental and Theoretical Investigation |
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Authors: | Dr Silvia E Angelova Dr Milena I Spassova Vera V Deneva Dr Marin I Rogojerov Dr Liudmil M Antonov |
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Institution: | Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, 1113 Sofia (Bulgaria), Fax: (+359)?2 8700225 |
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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. |
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Keywords: | dimerization hydrogen bonds IR spectroscopy theoretical calculations UV/Vis spectroscopy |
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