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Fluxional bonds in quasi-planar B 18 2 - and half-sandwich MB 18 - (M = K, Rb, and Cs).
Journal of Computational Chemistry 2019 Februrary 19
Detailed molecular orbital and bonding analyses reveal the existence of both fluxional σ- and π-bonds in the global minima Cs B 18 2 - (1) and Cs MB18 (3) and transition states Cs B 18 2 - (2) and Cs MB 18 - (4) of B 18 2 - dianion and MB 18 - monoanions (M = K, Rb, and Cs). It is the fluxional bonds that facilitate the fluxional behaviors of the quasi-planar B 18 2 - and half-sandwich MB 18 - which possess energy barriers smaller than the difference of the corresponding zero-point corrections. © 2019 Wiley Periodicals, Inc.
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