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Correlated shapeshifting and configurational isomerization.
Hussein, Burhan A; Maturi, William; Rylands, Mary Kate; Bismillah, Aisha N; Wen, Yuzhen; Aguilar, Juan A; Ayub, Rabia; Rankine, Conor D; McGonigal, Paul R.
Afiliación
  • Hussein BA; Department of Chemistry, Durham University, Lower Mountjoy Stockton Road Durham DH1 3LE UK paul.mcgonigal@york.ac.uk.
  • Maturi W; Department of Chemistry, Durham University, Lower Mountjoy Stockton Road Durham DH1 3LE UK paul.mcgonigal@york.ac.uk.
  • Rylands MK; Department of Chemistry, University of York Heslington York YO10 5DD UK.
  • Bismillah AN; Department of Chemistry, Durham University, Lower Mountjoy Stockton Road Durham DH1 3LE UK paul.mcgonigal@york.ac.uk.
  • Wen Y; Department of Chemistry, Durham University, Lower Mountjoy Stockton Road Durham DH1 3LE UK paul.mcgonigal@york.ac.uk.
  • Aguilar JA; Department of Chemistry, University of York Heslington York YO10 5DD UK.
  • Ayub R; Department of Chemistry, Durham University, Lower Mountjoy Stockton Road Durham DH1 3LE UK paul.mcgonigal@york.ac.uk.
  • Rankine CD; Department of Chemistry, University of York Heslington York YO10 5DD UK.
  • McGonigal PR; Department of Chemistry, Durham University, Lower Mountjoy Stockton Road Durham DH1 3LE UK paul.mcgonigal@york.ac.uk.
Chem Sci ; 2024 Aug 23.
Article en En | MEDLINE | ID: mdl-39239481
ABSTRACT
Herein we demonstrate that the rapid 'shapeshifting' constitutional isomerization of a substituted bullvalene is influenced by the E-to-Z configurational isomerization of a remote carbamate group, giving rise to correlated motion. We find that, while the E-configurational isomer of a bulky carbamate favors the ß-bullvalene constitutional isomer, a noncovalent bonding interaction within the Z-carbamate tips the equilibrium toward the γ-bullvalene form. Using DFT modelling and NMR spectroscopy, this long-range interaction is identified as being between the bullvalene core and a pendant phenyl group connected to the carbamate. Coupling the constitutional changes of a bullvalene to a reciprocal configurational isomerization through a long-range interaction in this way will allow shapeshifting rearrangements to be exploited as part of collective motion in extended structures.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Sci Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Sci Año: 2024 Tipo del documento: Article Pais de publicación: Reino Unido