Viable aromatic BenHn stars enclosing a planar hypercoordinate boron or late transition metal

Literature Information

Publication Date 2018-02-19
DOI 10.1039/C7CP06955C
Impact Factor 3.676
Authors

Xue-Feng Zhao, Jia-Jia Li, Hai-Ru Li, Caixia Yuan, Xinxin Tian, Si-Dian Li, Yan-Bo Wu, Zhi-Xiang Wang


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Abstract

Monocyclic Bn rings can act as n-electron σ-donors to stabilize a non-classical planar hypercoordinate atom at ring center, forming wheel-like structures. Herein, we report that BenHn rings can also serve as n-electron σ-donors to construct star-like structures including B©Be6H6+ and TM©Be7H7q (TM is a group 10–12 metal with q = −1, 0, and 1, respectively) by complying with octet or 18-electron rules. Electronic structure analyses show that these species are stabilized by the σ-donation and π-backdonation between the central atom and the peripheral BenHn ring, the favorable Coulomb attraction due to the negative–positive–negative charge population pattern on the central atom, the middle Ben layer, and the outer Hn layer, as well as the σ–π double aromaticity. Importantly, three of the ten species, including B©Be6H6+, Cu©Be7H7, and Au©Be7H7, were confirmed to be kinetically stable global minima, thereby providing promising targets for experimental preparations.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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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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