Ab Initio Shape of Supramolecular Complexes of Cucurbit[8]uril in Solution Found from Small-Angle X-ray Scattering Data
- Autores: Volkov V.1,2, Livshits V.3,4, Meshkov B.3, Asadchikov V.5
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Afiliações:
- Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia
- National Research Centre “Kurchatov Institute,”, 123182, Moscow, Russia
- Photochemistry Center, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, Moscow, Russia
- Moscow Institute of Physics and Technology, 141700, Dolgoprudnyi, Moscow oblast, Russia
- Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, Moscow, 119333 Russia
- Edição: Volume 68, Nº 6 (2023)
- Páginas: 894-901
- Seção: STRUCTURE OF MACROMOLECULAR COMPOUNDS
- URL: https://journals.rcsi.science/0023-4761/article/view/231819
- DOI: https://doi.org/10.31857/S0023476123600672
- EDN: https://elibrary.ru/HYULZE
- ID: 231819
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Resumo
Previous studies of the spatial structure of the guest–host complexes of macrocyclic cavitands cucurbiturils with a number of nitroxyl radicals by ESR, NMR, and crystallographic methods showed that, in aqueous solutions containing a number of nitroxyl radicals as guest molecules, ordered aggregates in the form of an equilateral triangle, with three guest–host monocomplexes located in its vertices, may arise. We performed experiments on small-angle X-ray scattering of aqueous solutions of guest–host cucurbit[8]uril complexes with a stable nitroxyl radical (protonated tempoamine) and, based on the experimental results, carried out ab initio modeling of the shape of aggregates of complexes in the natural state in solution. The search for models of the shape of aggregates was performed either using no additional information about their structure or assuming the presence of a threefold axis. ESR is applied as an independent method for studying the aggregation of complexes in solution. It is shown that the shape of the particles constituting complexes at high cavitand and guest concentrations in an aqueous solution is close in its parameters to an equilateral triangle, which is in agreement with the known crystallographic and ESR data.
Sobre autores
V. Volkov
Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia; National Research Centre “Kurchatov Institute,”, 123182, Moscow, Russia
Email: vvo@crys.ras.ru
Россия, Москва; Россия, Москва
V. Livshits
Photochemistry Center, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, Moscow, Russia; Moscow Institute of Physics and Technology, 141700, Dolgoprudnyi, Moscow oblast, Russia
Email: vvo@crys.ras.ru
Россия, Москва; Россия, Долгопрудный
B. Meshkov
Photochemistry Center, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, Moscow, Russia
Email: vvo@crys.ras.ru
Россия, Москва
V. Asadchikov
Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, Moscow, 119333 Russia
Autor responsável pela correspondência
Email: asad@crys.ras.ru
Россия, Москва
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