Planar Hypercoordinate Carbons in Alkali Metal Decorated CE 3 2− and CE 2 2− Dianions

Autor:	Rodolfo Pumachagua-Huertas, Jorge Barroso, Gabriel Merino, Diego Inostroza, Luis Leyva-Parra, William Tiznado, Osvaldo Yañez, Alejandro Vásquez-Espinal, Luz Diego
Rok vydání:	2021
Předmět:	Tetracoordinate Chemistry Organic Chemistry chemistry.chemical_element General Chemistry Alkali metal Catalysis Chalcogen Crystallography Planar Chemical bond Ab initio quantum chemistry methods Covalent bond Carbon
Zdroj:	Chemistry – A European Journal. 27:16701-16706
ISSN:	1521-3765 0947-6539
DOI:	10.1002/chem.202102864
Popis:	After exploring the potential energy surfaces of Mm CE2p (E=S-Te, M=Li-Cs, m=2, 3 and p=m-2) and Mn CE3q (E=S-Te, M=Li-Cs, n=1, 2, q=n-2) combinations, we introduce 38 new global minima containing a planar hypercoordinate carbon atom (24 with a planar tetracoordinate carbon and 14 with a planar pentacoordinate carbon). These exotic clusters result from the decoration of V-shaped CE22- and Y-shaped CE32- dianions, respectively, with alkali counterions. All these 38 systems fulfill the geometrical and electronic criteria to be considered as true planar hypercoordinate carbon systems. Chemical bonding analyses indicate that carbon is covalently bonded to chalcogens and ionically connected to alkali metals.
Databáze:	OpenAIRE
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