Super-electrophiles of tri- and tetra-anions stabilized by selected terminal groups and their role in binding noble gas atoms

Literature Information

Publication Date 2021-07-19
DOI 10.1039/D1CP01969D
Impact Factor 3.676
Authors

Ming Min Zhong, Hong Fang, Deepika, Puru Jena


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Abstract

Stabilization of multiply-charged atomic clusters in the gas phase has been a topic of great interest not only because of their potential applications as weakly-coordinating anions, but also for their ability to promote unusual reactions and serve as building blocks of materials. Recent experiments have shown that, after removing one terminal ligand from the closo-dodecacyano-borate, B12(CN)122−, the cluster can strongly bind an argon atom at room temperature. Bearing this in mind, here, we have developed more than a dozen highly stable tri- and tetra-anions using density functional theory (DFT) calculations with hybrid functional (B3LYP) and semi-empirical dispersion corrections. The interactions between the clusters and noble gas atoms, including Ne, Ar and Kr, are studied. The resulting super-electrophilic sites embedded in these charged clusters can bind noble gas atoms with binding energies up to 0.7 eV. This study enriches the database of highly-charged clusters and provides a viable design rule for super-electrophiles that can strongly bind noble gas 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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