TY - JOUR
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
N1 - Publisher Copyright:
© 2021 Wiley-VCH GmbH
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
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 -