Bowl-shaped Cluster CuB12−: A Viable Global Minimum with Twofold Aromaticity

José Solar-Encinas; Luis Leyva-Parra; Osvaldo Yáñez; Diego Inostroza; Julio R. Barrios-Llacuachaqui; Alejandro Vásquez-Espinal; Walter Orellana; William Tiznado

doi:10.1002/cphc.202200366

Bowl-shaped Cluster CuB₁₂⁻: A Viable Global Minimum with Twofold Aromaticity

José Solar-Encinas, Luis Leyva-Parra, Osvaldo Yáñez, Diego Inostroza, Julio R. Barrios-Llacuachaqui, Alejandro Vásquez-Espinal, Walter Orellana, William Tiznado

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5 Citas (Scopus)

Resumen

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.

Idioma original	Inglés
Número de artículo	e202200366
Publicación	ChemPhysChem
Volumen	23
N.º	19
DOI	https://doi.org/10.1002/cphc.202200366
Estado	Publicada - 6 oct. 2022

Áreas temáticas de ASJC Scopus

Óptica y física atómica y molecular
Química física y teórica

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abstract = "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.",

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AU - Solar-Encinas, José

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AU - Barrios-Llacuachaqui, Julio R.

AU - Vásquez-Espinal, Alejandro

AU - Orellana, Walter

AU - Tiznado, William

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