Peng, Hongliang;Huang, Pengru;Yi, Pinggui;Xu, Fen;Sun, Lixian published 《Theoretical studies of π-electron delocalization and localization on intramolecular proton transfer in the ground state》 in 2018. The article was appeared in 《Journal of Molecular Structure》. They have made some progress in their research.Name: 2-(1H-Benzo[d]imidazol-2-yl)aniline The article mentions the following:
Proton transfer processes of 15 benzimidazole compounds are studied by d. functional theory methods, and natural orbital energy index (NOEI) is introduced. Here, NOEI and nucleus independent chem. shift (NICS) are applied to estimate the π-electron localization and delocalization, resp. Proton transfer potential energy surfaces are calculated to explore these processes, and the results show that the changes of the π-electron delocalization of the Ph (pyridyl) is the main factors for the stability of keto form. There is high correlation between the π-electron delocalization and the proton transfer barrier. When the π-electron localization is considered, the regression increases the correlation coefficient, increasing from 0.9663 to 0.9864. NOEI index is sensitive to π-electron localization; it is a beneficial and useful complement to NICS.2-(1H-Benzo[d]imidazol-2-yl)aniline (cas: 5805-39-0) were involved in the experimental procedure.
2-(1H-Benzo[d]imidazol-2-yl)aniline(cas:5805-39-0 Name: 2-(1H-Benzo[d]imidazol-2-yl)aniline) is a chemical reagent used in the synthesis of small molecule inhibitors targeting ubiquitin-like domains for treatments of diseases caused by the cellular accumulation of damaged proteins.
Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem