Isolating the role of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of vaporization enthalpies, infrared spectroscopy and molecular dynamics simulations
文献信息
Thomas Niemann
The enthalpy of vaporization is mainly the amount of the energy needed for transferring quantities from the liquid into the gas phase. It simply describes the energy required to overcome the interaction energy between quantities if those evaporate as monomers as is the case for molecular liquids. The situation for ionic liquids (ILs) is more complex. We do not know the delicate composition of different types of interaction, neither for the liquid nor for the gas phase. Additionally, we have to consider that ILs evaporate as ion pairs which carry substantial interaction energy of all kind into the vapor phase. In this study, we measured the vaporization enthalpies of well-selected hydroxyl-functionalized and non-hydroxyfunctionalized ILs. In particular, we focussed on the case of hydroxyl-functionalized ILs providing possible hydrogen bonding between cation and anion in the liquid as well as in the gas phase. With infrared spectroscopy, we showed that all the hydroxyl groups are involved in hydrogen bonding in the liquid state of the ILs. However, molecular dynamics simulations showed that the evaporating ion pairs also include this hydrogen bond. A detailed analysis of the potential energies for all IL constituents showed that the hydrogen bond hinders favourable interaction between the polarizable ring of the cations and the anions leading to higher vaporization enthalpies for the hydroxyl-functionalized ILs.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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