Acid Dissociation Constants of the Benzimidazole Unit in the Polybenzimidazole Chain: Configuration Effects

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 […]

Eureka Foundation Prize for Young Researcher of 2021 awarded to Dr Silvia Hristova

We are very proud to announce that Dr Silvia Hristova, who defended her PhD thesis in our group in 2020, was awarded by The Eureka Foundation as young scientist with substantial contribution in the science. The thesis of Silvia considers the possibility of using controlled proton transfer as an elementary process in the molecular machinery. […]

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