Is π halogen bonding or lone pair⋯π interaction formed between borazine and some halogenated compounds?

Literature Information

Publication Date 2013-10-28
DOI 10.1039/C3CP54006E
Impact Factor 3.676
Authors

Hongying Zhuo, Qingzhong Li, Wenzuo Li, Jianbo Cheng


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Abstract

Borazine, “inorganic benzene”, exhibits some different properties from benzene although both of them are isostructural and isoelectronic. It was known that benzene is favorable to form halogen bonds with halogenated molecules. However, borazine more easily forms lone pair–π interactions with halogenated molecules, but for stronger halogen donors it can also form halogen bonds. The halogen bonds formed by borazine are stronger than the corresponding lone pair–π interactions. It was found that the pair–π interactions can be changed into halogen bonds with the increase of interaction strength. The dispersion energy plays a main role in stabilizing the weakly bonded complexes, while the electrostatic energy is dominant in the strongly bonded complexes. This is different from the nature of the respective benzene complexes.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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