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Double Concave Cesium Encapsulation by Two Charged Sumanenyl Bowls
Author(s) -
Spisak Sarah N.,
Wei Zheng,
Rogachev Andrey Yu.,
Amaya Toru,
Hirao Toshikazu,
Petrukhina Marina A.
Publication year - 2017
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201610696
Subject(s) - alkali metal , chemistry , caesium , tetrahydrofuran , ionic bonding , ion , solvent , metal , inorganic chemistry , covalent bond , crystallography , organic chemistry
The controlled reaction of Na and Cs, two alkali metals of different ionic sizes and binding abilities, with sumanene (C 21 H 12 ) affords a novel type of organometallic sandwich [Cs(C 21 H 11 − ) 2 ] − , which crystallized as a solvent‐separated ion pair with a [Na(18‐crown‐6)(THF) 2 ] + cation (where THF=tetrahydrofuran). The unprecedented double concave encapsulation of a metal ion by two bowl‐shaped sumanenyl anions in [Cs(C 21 H 11 − ) 2 ] − was revealed crystallographically. Evaluation of bonding and energetics of the remarkable product was accomplished computationally (B2PLYP‐D/TZVP/ZORA), providing insights into its formation.