Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39−

文献情報

出版日 2015-07-06

DOI 10.1039/C5CP03178H

インパクトファクター 3.676

著者

Ting Gao, Wen-Juan Tian, Hui Bai, Su-Yan Zhang, Hai-Ru Li, Chang-Qing Miao, Yue-Wen Mu, Hai-Gang Lu, Si-Dian Li

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要旨

Using the newly discovered borospherenes C3 B39− and C2 B39− as molecular devices and based on extensive global-minimum searches and first-principles calculations, we present herein the possibility of the first axially chiral metalloborospherenes C3 Ca@B39+ (1, 1A) and C2 Ca@B39+ (2, 1A), which are the global minimum and the second lowest-lying isomer of CaB39+, respectively. These metalloborospherene species turn out to be charge-transfer complexes Ca2+@B39− in nature, with the Ca centre on the C3 or C2 molecular axis donating one electron to the B39 cage which behaves like a superhalogen. Molecular orbital analyses indicate that C3/C2 Ca2+@B39− possess the universal bonding pattern of σ plus π double delocalization, similar to their C3/C2 B39− parents. Molecular dynamics simulations show that both C3 Ca@B39+ (1) and C2 Ca@B39+ (2) are dynamically stable at 200 K, with the former starting to fluctuate structurally at 300 K and the latter at 400 K, again similar to C3/C2 B39−. The infrared and Raman spectra of C3/C2 Ca@B39+ (1/2) are simulated and compared with those of C3/C2 B39− to facilitate their forthcoming experimental characterization.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.

Endohedral C3 Ca@B39+ and C2 Ca@B39+: axially chiral metalloborospherenes based on B39−

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Physical Chemistry Chemical Physics

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