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Aggregation of 2‐Aminobenzimidazole—A Combined Experimental and Theoretical Investigation
Author(s) -
Angelova Silvia E.,
Spassova Milena I.,
Deneva Vera V.,
Rogojerov Marin I.,
Antonov Liudmil M.
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100002
Subject(s) - tautomer , chemistry , absorption spectroscopy , quantum chemical , spectroscopy , chemical equilibrium , computational chemistry , infrared spectroscopy , component (thermodynamics) , quantum chemistry , thermodynamics , molecule , organic chemistry , quantum mechanics , physics , supramolecular chemistry
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.