Fluxional bonds in quasi-planar and half-sandwich (M = K,Rb, and Cs) |
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Authors: | Miao Yan Hai-Ru Li Xin-Xin Tian Yue-Wen Mu Hai-Gang Lu Si-Dian Li |
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Institution: | Institute of Molecular Science, Shanxi University, Taiyuan 030006, China |
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Abstract: | Detailed molecular orbital and bonding analyses reveal the existence of both fluxional σ- and π-bonds in the global minima Cs ( 1 ) and Cs MB18 ( 3 ) and transition states Cs ( 2 ) and Cs ( 4 ) of dianion and monoanions (M = K, Rb, and Cs). It is the fluxional bonds that facilitate the fluxional behaviors of the quasi-planar and half-sandwich which possess energy barriers smaller than the difference of the corresponding zero-point corrections. © 2019 Wiley Periodicals, Inc. |
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Keywords: | first-principles theory boron clusters half-sandwich complexes bonding analyses fluxional bonds |
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