3-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinamine
CAS Number:
1032758-99-8
Molecular Formula:
C11H16BClN2O2
Depolarization of water in protic ionic liquids
Literature Information
Publication Date
2011-07-18
DOI
10.1039/C1CP20288J
Impact Factor
3.676
Authors
Stefan Zahn, Katharina Wendler, Luigi Delle Site, Barbara Kirchner
View Original
Abstract
A mixture of the protic ionic liquid mono-methylammonium nitrate with 1.6 wt% water was investigated from Car–Parrinello molecular dynamics simulations. In contrast to imidazolium-based ionic liquids, the cation possesses strong directional hydrogen bonds to water and all hydrogen bonds in the mixture have a comparable strength. This results in a good incorporation of water into the hydrogen bond network of mono-methylammonium nitrate and a tetrahedral hydrogen bond coordination of water. Hence, one might expect a larger dipole moment of water in the investigated mixture compared to neat water due to the good hydrogen bond network incorporation and the charged vicinity of water in the protic ionic liquid. However, the opposite is observed pointing to strong electrostatic screening in protic ionic liquids. Additionally, the influence of water on the properties of the protic ionic liquid is discussed.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
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.
Recommended Compounds
![tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate structure](https://static.chemtradehub.com/structs/916/916210-27-0-9f95.webp "tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate structure")
tert-Butyl N-[(2-chloropyridin-4-yl)methyl]carbamate
CAS Number:
916210-27-0
Molecular Formula:
C11H15ClN2O2
![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp "1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure")
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