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Exohedral complexes of large fullerenes, a theoretical approach.
Molina, Bertha; Pérez-Manríquez, Liliana; Salcedo, Roberto.
Afiliação
  • Molina B; Facultad de Ciencias, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico.
  • Pérez-Manríquez L; Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico.
  • Salcedo R; Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, 04510, México City, Coyoacán, Mexico. salcevitch@gmail.com.
J Mol Model ; 23(5): 171, 2017 May.
Article em En | MEDLINE | ID: mdl-28451883
The possibility of existence of exohedral organometallic complexes of fullerenes larger than C60 in which their coordination can have η6 hapticity was studied from a theoretical point of view. Complexes containing C70, C74 or C60 cages, as well as cyclopentadienyl (Cp), pentamethyl-cyclopentadienyl (Me5Cp), benzene rings and hexamethyl-phenyl (Me6Ph) fragments as ligands, were designed and studied. The results show that many of these molecules can be thermodynamically stable and can have electronic interesting behavior.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2017 Tipo de documento: Article País de afiliação: México País de publicação: Alemanha
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2017 Tipo de documento: Article País de afiliação: México País de publicação: Alemanha