Pierens, Gregory K.;Venkatachalam, T. K.;Reutens, David C. published 《Comparison of experimental and DFT-calculated NMR chemical shifts of 2-amino and 2-hydroxyl substituted phenyl benzimidazoles, benzoxazoles and benzothiazoles in four solvents using the IEF-PCM solvation model》 in 2016. The article was appeared in 《Magnetic Resonance in Chemistry》. They have made some progress in their research.Category: imidazoles-derivatives The article mentions the following:
A comparative study of exptl. and calculated NMR chem. shifts of six compounds comprising 2-amino and 2-hydroxy Ph benzoxazoles/benzothiazoles/benzimidazoles in four solvents is reported. The benzimidazoles showed interesting spectral characteristics, which are discussed. The proton and carbon chem. shifts were similar for all solvents. The largest chem. shift deviations were observed in benzene. The chem. shifts were calculated with d. functional theory using a suite of four functionals and basis set combinations. The calculated chem. shifts revealed a good match to the exptl. observed values in most of the solvents. The mean absolute error was used as the primary metric. The use of an addnl. metric is suggested, which is based on the order of chem. shifts. The DP4 probability measures were also used to compare the exptl. and calculated chem. shifts for each compound in the four solvents. Copyright © 2015 John Wiley & Sons, Ltd.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 Category: imidazoles-derivatives) 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