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Bowl-shaped Cluster CuB12 - : A Viable Global Minimum with Twofold Aromaticity.
Solar-Encinas, José; Leyva-Parra, Luis; Yáñez, Osvaldo; Inostroza, Diego; Barrios-Llacuachaqui, Julio R; Vásquez-Espinal, Alejandro; Orellana, Walter; Tiznado, William.
Afiliação
  • Solar-Encinas J; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, 8370251, Chile.
  • Leyva-Parra L; Facultad de Ciencias Exactas, Programa de Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Santiago, 8370251, Chile.
  • Yáñez O; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, 8370251, Chile.
  • Inostroza D; Facultad de Ciencias Exactas, Programa de Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Santiago, 8370251, Chile.
  • Barrios-Llacuachaqui JR; Facultad de Ingeniería y Negocios, Universidad de las Américas, Santiago, 7500000, Chile.
  • Vásquez-Espinal A; Center of New Drugs for Hypertension (CENDHY), Santiago, 8380494, Chile.
  • Orellana W; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 275, Santiago, 8370251, Chile.
  • Tiznado W; Facultad de Ciencias Exactas, Programa de Doctorado en Fisicoquímica Molecular, Universidad Andres Bello, Santiago, 8370251, Chile.
Chemphyschem ; 23(19): e202200366, 2022 10 06.
Article em En | MEDLINE | ID: mdl-35785508
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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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article
Texto completo
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XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article