Competitive Microstructures Versus Cooperative Dynamics of Hydrogen Bonding and π-Type Stacking Interactions in Imidazolium Bis(oxalato)borate Ionic Liquids

The Journal of Physical Chemistry. B
Yong-Lei Wang

Abstract

The delicate trade-off between hydrogen bonding and π-type coordinations plays a pivotal role in stabilizing molecular structures in ionic liquids bearing multiple hydrogen bonding sites and heteroaromatic ring planes. By performing extensive atomistic simulations, we have investigated the effect of aliphatic chain length in imidazolium cations on liquid morphologies, hydrogen bonding and π-type structures, and the corresponding dynamical quantities in imidazolium bis(oxalato)borate ionic liquids. The liquid morphologies are characterized by segregated apolar clusters (domains) within polar framework in liquid samples with short aliphatic chains in imidazolium cations and are transformed to spongelike polar and apolar arrangements in liquid matrices with lengthening aliphatic chains in imidazolium cations. Such a striking evolution of liquid morphologies of imidazolium bis(oxalato)borate ionic liquids is qualitatively characterized by total and partial X-ray scattering static structural factors. Preferential hydrogen bonds and distinctive π-type coordinations among imidazolium and oxalato ring planes coexist in ionic liquid matrices. A gradual addition of methylene units to imidazolium cations leads to a substantial increase in...Continue Reading

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Citations

Mar 18, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yonglei WangJiayin Yuan
Sep 20, 2018·The Journal of Physical Chemistry. B·Heather E BaileyMichael D Fayer
Apr 16, 2020·Chemical Reviews·Yong-Lei WangMichael D Fayer

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