Noble gas insertion compounds of hydrogenated and lithiated hyperhalogens

Literature Information

Publication Date 2019-08-28
DOI 10.1039/C9CP01284B
Impact Factor 3.676
Authors

Xiao-Ting Chang, Ying Li, Jia-Yuan Liu, Hai-Di Ma, Di Wu


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Abstract

Based on density functional theory (DFT) calculations, hydrogenated hyperhalogen HM(BO2)2, lithiated hyperhalogen LiM(BO2)2 (M = Cu, Ag, Au), and their compounds with xenon were studied. Different insertion sites of Xe resulted in various isomers. According to the natural population analysis, the Xe atom donated 0.12–0.77 electrons to HM(BO2)2 and 0.14–0.41 electrons to LiM(BO2)2 when they combined, leading to metastable charge-transfer compounds in most cases. The nature of bonding between xenon and HM(BO2)2/LiM(BO2)2 was found to be related to its location. Covalent bonds were formed when Xe bound with hydrogen atoms, as indicated by the large Wiberg bond indices of the Xe–H bonds. The same was true for most Xe–M bondings. When an Xe–O connection was formed, it was either an ionic or van der Waals force in nature depending on the specific structural feature of the isomer. A parallel study on hyperhalogen-supported Ar and Kr compounds indicated that they were not very stable and were less likely to exist at room temperature, which was in accordance with the high inertness of both Ar and Kr atoms.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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