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"Broken-hearted" carbon bowl via electron shuttle reaction: energetics and electron coupling.
Leith, Gabrielle A; Rice, Allison M; Yarbrough, Brandon J; Kittikhunnatham, Preecha; Mathur, Abhijai; Morris, Nicholas A; Francis, Megan J; Berseneva, Anna A; Dhull, Poonam; Adams, Richard D; Bobo, M Victoria; Vannucci, Aaron A; Smith, Mark D; Garashchuk, Sophya; Shustova, Natalia B.
Afiliación
  • Leith GA; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Rice AM; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Yarbrough BJ; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Kittikhunnatham P; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Mathur A; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Morris NA; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Francis MJ; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Berseneva AA; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Dhull P; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Adams RD; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Bobo MV; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Vannucci AA; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Smith MD; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Garashchuk S; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
  • Shustova NB; Department of Chemistry and Biochemistry, University of South Carolina Columbia South Carolina 29208 USA shustova@sc.edu.
Chem Sci ; 12(19): 6600-6606, 2021 Apr 08.
Article en En | MEDLINE | ID: mdl-34040735
Unprecedented one-step C[double bond, length as m-dash]C bond cleavage leading to opening of the buckybowl (π-bowl), that could provide access to carbon-rich structures with previously inaccessible topologies, is reported; highlighting the possibility to implement drastically different synthetic routes to π-bowls in contrast to conventional ones applied for polycyclic aromatic hydrocarbons. Through theoretical modeling, we evaluated the mechanistic pathways feasible for π-bowl planarization and factors that could affect such a transformation including strain and released energies. Through employment of Marcus theory, optical spectroscopy, and crystallographic analysis, we estimated the possibility of charge transfer and electron coupling between "open" corannulene and a strong electron acceptor such as 7,7,8,8-tetracyanoquinodimethane. Alternative to a one-pot solid-state corannulene "unzipping" route, we reported a nine-step solution-based approach for preparation of novel planar "open" corannulene-based derivatives in which electronic structures and photophysical profiles were estimated through the energies and isosurfaces of the frontier natural transition orbitals.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Chem Sci Año: 2021 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
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XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Chem Sci Año: 2021 Tipo del documento: Article Pais de publicación: Reino Unido