The acid dissociation constant of three benzimidazoles, namely 2,2′-bibenzo[d]imidazole, 2,5′-bibenzo[d]imidazole, and 5,5′-bibenzo[d]imidazole, have been investigated by means of density functional theory calculations in gas phase and in aqueous solution. The theoretical approach was validated by the comparing of predicted and experimentally determined pKa values in imidazole, benzimidazole, and 2-phenylbenzimidazole. From the studied compounds, 2,2′-bibenzo[d]imidazole was […]
We are proud to announce that Dr Silvia Hristova, who defended her PhD thesis in our group last year, was awarded by The Union of Scientists in Bulgaria for best PhD thesis in 2020. The thesis of Silvia considers the possibility of using controlled proton transfer as an elementary process in the molecular machinery. The […]
Two novel, 7-hydroxyquinoline based, Schiff bases have been synthesized and their spectral properties have been investigated by combined use of optical and NMR spectroscopy and theoretical DFT calculations. The results indicate that 8-((phenylimino)methyl)quinolin-7-ol exists as a mixture of enol and two keto tautomers in solution, while 8-(((pentarfluorophenyl)imino)methyl)quinolin-7-ol is presented as a single enol form. Upon […]