Abstract
Imidazolium based cations with differently substituted side chains have been studied with various anions to understand the nature of donor and acceptor, interaction energies, the polarizability of ion pairs (IPs) and the charge transfer time scales. The properties of individual cations and anions along with that arising from the ion-pairing have been analysed. The computations show that the pairing between entities are driven by coulombic and hydrogen bonding interactions, where the ability of the cations to polarize the anions is the predominant factor which determines their interaction energies. Moreover, the polarizability of IPs is significant which is found to tune the charge transfer through the non-covalent bonds. Among the IPs studied here, the charge migration is faster (<2 fs) in [OHC3MIM][NTf2] ion pair. The calculations provide the evidence for the significance of imidazolium cation in the charge migration.
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