Conformational design concepts for anions in ionic liquids.

ABSTRACT: The identification of specific design concepts for the in silico design of ionic liquids (ILs) has been accomplished using theoretical methods. Molecular building blocks, such as interchangeable functional groups, are used to design a priori new ILs which have subsequently been experimentally investigated. The conformational design concepts are developed by separately and systematically changing the central (imide), bridging (sulfonyl) and end (trifluoromethyl) group of the bis(trifluoromethanesulfonyl)imide [N(Tf)₂]^- anion and examining the resultant potential energy surfaces. It is shown that these design concepts can be used to tune separately the minimum energy geometry, transition state barrier height and relative stability of different conformers.

SUBMITTER: Philippi F 

PROVIDER: S-EPMC8959527 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature