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Laser desorption vs. electrospray of polyyne-threaded rotaxanes: Preventing covalent cross-linking and promoting noncovalent aggregation.
Neugebauer, Thomas S; Franz, Michael; Frankenberger, Stephanie; Tykwinski, Rik R; Drewello, Thomas.
Afiliação
  • Neugebauer TS; Physical Chemistry I, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany.
  • Franz M; Organic Chemistry I, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Henkestraße 42, 91054 Erlangen, Germany.
  • Frankenberger S; Organic Chemistry I, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Henkestraße 42, 91054 Erlangen, Germany.
  • Tykwinski RR; Organic Chemistry I, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Henkestraße 42, 91054 Erlangen, Germany.
  • Drewello T; Physical Chemistry I, Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, Egerlandstrasse 3, 91058 Erlangen, Germany.
J Chem Phys ; 148(6): 064308, 2018 Feb 14.
Article em En | MEDLINE | ID: mdl-29448797
ABSTRACT
Laser-induced cross-linking of polyynes is successfully hindered when the polyyne is encapsulated as part of a rotaxane and therefore protected by a surrounding macrocycle. When the rotaxane is electrosprayed, however, noncovalent aggregate ions are efficiently formed. Aggregates of considerable size (including more than 50 rotaxane molecules with masses beyond 100k Da) and charge states (up to 13 charges and beyond) have been observed. Either protons or sodium cations act as the charge carriers. These aggregates are not formed when the individual components of the rotaxane, i.e., the macrocycle or the polyyne, are separately electrosprayed. This underlines the structural importance of the rotaxane for the aggregate formation. Straightforward force field calculations indicate that the polyyne thread hinders the folding of the macrocycles, which facilitates the bonding interaction between the two components.

Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Alemanha

Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2018 Tipo de documento: Article País de afiliação: Alemanha