TY - JOUR
T1 - Bowl-shaped Cluster CuB12−
T2 - A Viable Global Minimum with Twofold Aromaticity
AU - Solar-Encinas, José
AU - Leyva-Parra, Luis
AU - Yáñez, Osvaldo
AU - Inostroza, Diego
AU - Barrios-Llacuachaqui, Julio R.
AU - Vásquez-Espinal, Alejandro
AU - Orellana, Walter
AU - Tiznado, William
N1 - Publisher Copyright:
© 2022 Wiley-VCH GmbH.
PY - 2022/10/6
Y1 - 2022/10/6
N2 - A low-lying structure is revealed for the CuB12− cluster, which is bowl-shaped. It consists of a triangular CuB2 base and a B10 rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B10 perimeter. Chemical bonding analysis detects 2σ- and 3π-delocalized bonds, suggesting double aromaticity. This is also confirmed by two diatropic and concentric ring currents under an external magnetic field.
AB - A low-lying structure is revealed for the CuB12− cluster, which is bowl-shaped. It consists of a triangular CuB2 base and a B10 rim. Molecular dynamics simulations indicates its structural robustness; at an elevated temperature (600 K), the base rotates reversibly within the B10 perimeter. Chemical bonding analysis detects 2σ- and 3π-delocalized bonds, suggesting double aromaticity. This is also confirmed by two diatropic and concentric ring currents under an external magnetic field.
KW - aromaticity
KW - chemical bonding
KW - density functional calculations
KW - diatropic ring currents
KW - metal doped boron clusters
UR - http://www.scopus.com/inward/record.url?scp=85134388595&partnerID=8YFLogxK
U2 - 10.1002/cphc.202200366
DO - 10.1002/cphc.202200366
M3 - Article
C2 - 35785508
AN - SCOPUS:85134388595
SN - 1439-4235
VL - 23
JO - ChemPhysChem
JF - ChemPhysChem
IS - 19
M1 - e202200366
ER -