Hydrogen bonding in biocompatible ionic liquids: An ab-initio characterization of dimeric interactions

We present here an analysis of the electronic structure of like-charge dimers that occur in a class of protic ionic materials based on the use of amino and phosphonic acids anions. Some of these materials have emerged in recent years as a possible replacement of first-generation ionic liquids because of their greater biocompatibility, biodegradability and the lower costs of their preparation. At the moment, these materials have eluded a simple and straightforward correlation between their bulk properties and the structure of their molecular components. It has been shown in recent years that part of the complications arises because the anions show an unexpected degree of spatial organization induced by hydrogen bonds. Here we elaborate some of our recent results from molecular dynamics calculations in the view of new accurate electronic structure calculations to characterize the molecular interactions of the molecular partners within the liquid.