We continue to unravel unique coordinating abilities of the bowl-shaped and C3-symmetric sumanene, C21H12, in reactions with Group 1 metals. For this work, we select two alkali metals having different ion size and binding abilities, namely Na and Cs. The controlled mixed-metal reaction with sumanene affords a novel type of organometallic sandwich [Cs(C21H11-)2]- which was crystallized as the solvent-separated ion pair with [Na(18-crown-6)(THF)2]+ cation. The unprecedented double concave encapsulation of a metal ion by two bowl-shaped sumanenyl anions in [Cs(C21H11-)2]- is revealed crystallographically. Evaluation of bonding and energetics of the remarkable product is accomplished computationally (B2PLYP-D/TZVP/ZORA), providing insights into its formation and electronic structure.

Bowl-shaped sumanenyl anions: Double concave metal encapsulation

254th National Meeting (2017)

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