Tunable dipole induced hydrogen bonds between a hydrogen molecule and alkali halides
Literature Information
Bolong Huang, Jianfu Li, Zhenyi Jiang, Bo Wang, Zhigang Wang, Rui-Qin Zhang
Hydrogen bonding (HB) systems are known to be X–H⋯Y type complexes, which are called conventional HB systems if the X and Y are strongly electronegative atoms such as O, N and halides or unconventional systems if the X is replaced by C. In this study, we devise a new dipole-induced HB that is formed between a hydrogen molecule and an alkali halide using ab initio calculations. The HB is depicted as H–H⋯Y–M, in which MY are alkali halides. Analysis of the possible structures and properties of the proposed compounds, including their geometries, frequencies, bond strength, and natural charge distribution, as well as a topological analysis of electronic density, shows that the large dipole moment of the Y–M molecule is responsible for the generation of the proposed HB. We also find that the strength of HB can be tuned by adopting MY with various polarities. We hope that our findings could provide a new insight into HB.
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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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