Flipping hosts in hyperfine fields of paramagnetic guests

NOVOTNÝ, Jan, Jan CHYBA, Anna HRUZÍKOVÁ, Petra PIKULOVÁ, Aliaksandra KURSIT, Michal KNOR, Kateřina MARKOVÁ, Jaromír MAREK, Pia Yasmine JURČEK, Ondřej JURČEK and Radek MAREK. Flipping hosts in hyperfine fields of paramagnetic guests. Cell Reports Physical Science. Cell Press, 2023, vol. 4, No 7, p. 101461-101475. ISSN 2666-3864. Available from: https://dx.doi.org/10.1016/j.xcrp.2023.101461.

Basic information

Original name

Flipping hosts in hyperfine fields of paramagnetic guests

Authors

NOVOTNÝ, Jan (203 Czech Republic, belonging to the institution), Jan CHYBA (203 Czech Republic, belonging to the institution), Anna HRUZÍKOVÁ (203 Czech Republic, belonging to the institution), Petra PIKULOVÁ (203 Czech Republic, belonging to the institution), Aliaksandra KURSIT (112 Belarus, belonging to the institution), Michal KNOR (203 Czech Republic, belonging to the institution), Kateřina MARKOVÁ (203 Czech Republic, belonging to the institution), Jaromír MAREK (203 Czech Republic, belonging to the institution), Pia Yasmine JURČEK (246 Finland, belonging to the institution), Ondřej JURČEK (203 Czech Republic, belonging to the institution) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution)

Edition

Cell Reports Physical Science, Cell Press, 2023, 2666-3864

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Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10400 1.4 Chemical sciences

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

DOI: 10.1016/j.xcrp.2023.101461

Impact factor

Impact factor: 8.900 in 2022

RIV identification code

RIV/00216224:14740/23:00131273

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1016/j.xcrp.2023.101461

UT WoS

001047005700001

Keywords in English

NMR spectroscopy; magnetic properties; inclusion compound; host-guest system; cyclodextrinhyperfine interaction; molecular recognition; mode of binding

Tags

CF BIC, CF NMR, rivok

Tags

International impact, Reviewed

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Abstract

V originále

Nuclear magnetic resonance (NMR) spectroscopy of paramagnetic systems is an advancing field that contributes to characterization of the structure and magnetism of molecules, molecular assemblies, biomolecules, and materials. In this account, we utilize the hyperfine field intrinsic to ruthenium(III) coordination compounds to uncover details of their supramolecular host-guest binding with cyclodextrins. We interpret perturbations of the 1H NMR shifts of the host to suggest the binding mode of the interaction. We demonstrate how the size of the cyclodextrin cavity and the structural modification of the guest affect whether the binding occurs through a head or tail portal of the cyclodextrin and attempt to explain the observed differences in terms of molecular shapes and the charge-distribution complementarity between the host and guest. Paramagnetic NMR spectroscopy of host-guest systems is shown to be a useful tool for supramolecular and structural chemists investigating modes of molecular encapsulation.

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Links

EF18_046/0015974, research and development project	Name: Modernizace České infrastruktury pro integrativní strukturní biologii
EF18_070/0009846, research and development project	Name: MSCAfellow2@MUNI
GA21-06991S, research and development project	Name: Relativistické efekty v paramagnetické NMR spektroskopii (Acronym: RELMAG) Investor: Czech Science Foundation, Relativistic Effects in Paramagnetic NMR Spectroscopy
MUNI/C/0107/2022, interní kód MU	Name: Výpočty NMR a EPR parametrů pomocí nástrojů relativistické kvantové chemie Investor: Masaryk University, Excellent diploma thesis
90140, large research infrastructures	Name: e-INFRA CZ
90242, large research infrastructures	Name: CIISB III

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