Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria.
Chemphyschem. 2011 Jun 20;12(9):1747-55. doi: 10.1002/cphc.201100002. Epub 2011 May 12.
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.
通过 HF、MP2 和 DFT 理论水平的计算以及 UV 和 IR 光谱对 2-氨基苯并咪唑进行了研究。量子化学计算预测平衡会完全向氨基形式转移，但不同溶剂中的吸收光谱明显显示出双组分平衡体系。对溶液中可能存在的平衡的检查表明，2-氨基苯并咪唑的氨基互变异构体的两种二聚形式之间的平衡可以解释光谱观察结果。
