Planar Hypercoordinate Carbons in Alkali Metal Decorated CE32− and CE22− Dianions

Luis Leyva-Parra; Luz Diego; Diego Inostroza; Osvaldo Yañez; Rodolfo Pumachagua-Huertas; Jorge Barroso; Alejandro Vásquez-Espinal; Gabriel Merino; William Tiznado

doi:10.1002/chem.202102864

Planar Hypercoordinate Carbons in Alkali Metal Decorated CE₃²⁻ and CE₂²⁻ Dianions

Luis Leyva-Parra, Luz Diego, Diego Inostroza, Osvaldo Yañez, Rodolfo Pumachagua-Huertas, Jorge Barroso, Alejandro Vásquez-Espinal, Gabriel Merino, William Tiznado

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

After exploring the potential energy surfaces of M_mCE₂^p (E=S−Te, M=Li−Cs, m=2, 3 and p=m-2) and M_nCE₃^q (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.

Original language	English
Pages (from-to)	16701-16706
Number of pages	6
Journal	Chemistry - A European Journal
Volume	27
Issue number	67
DOIs	https://doi.org/10.1002/chem.202102864
State	Published - 1 Dec 2021
Externally published	Yes

Keywords

ab initio calculations
chemical bonding
cluster compounds
global minima structures
planar hypercoordinate carbon

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title = "Planar Hypercoordinate Carbons in Alkali Metal Decorated CE32− and CE22− Dianions",

abstract = "After exploring the potential energy surfaces of MmCE2p (E=S−Te, M=Li−Cs, m=2, 3 and p=m-2) and MnCE3q (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.",

keywords = "ab initio calculations, chemical bonding, cluster compounds, global minima structures, planar hypercoordinate carbon",

author = "Luis Leyva-Parra and Luz Diego and Diego Inostroza and Osvaldo Ya{\~n}ez and Rodolfo Pumachagua-Huertas and Jorge Barroso and Alejandro V{\'a}squez-Espinal and Gabriel Merino and William Tiznado",

note = "Publisher Copyright: {\textcopyright} 2021 Wiley-VCH GmbH",

year = "2021",

month = dec,

day = "1",

doi = "10.1002/chem.202102864",

language = "English",

volume = "27",

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journal = "Chemistry - A European Journal",

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T1 - Planar Hypercoordinate Carbons in Alkali Metal Decorated CE32− and CE22− Dianions

AU - Leyva-Parra, Luis

AU - Diego, Luz

AU - Inostroza, Diego

AU - Yañez, Osvaldo

AU - Pumachagua-Huertas, Rodolfo

AU - Barroso, Jorge

AU - Vásquez-Espinal, Alejandro

AU - Merino, Gabriel

AU - Tiznado, William

PY - 2021/12/1

Y1 - 2021/12/1

N2 - After exploring the potential energy surfaces of MmCE2p (E=S−Te, M=Li−Cs, m=2, 3 and p=m-2) and MnCE3q (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.

AB - After exploring the potential energy surfaces of MmCE2p (E=S−Te, M=Li−Cs, m=2, 3 and p=m-2) and MnCE3q (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.

KW - ab initio calculations

KW - chemical bonding

KW - cluster compounds

KW - global minima structures

KW - planar hypercoordinate carbon

UR - http://www.scopus.com/inward/record.url?scp=85118209223&partnerID=8YFLogxK

U2 - 10.1002/chem.202102864

DO - 10.1002/chem.202102864

M3 - Article

C2 - 34617347

AN - SCOPUS:85118209223

SN - 0947-6539

VL - 27

SP - 16701

EP - 16706

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 67

ER -

Planar Hypercoordinate Carbons in Alkali Metal Decorated CE₃²⁻ and CE₂²⁻ Dianions

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Keywords

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