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@article{1669308,
author = {Malali, Sanaz and Chyba, Jan and Knor, Michal and Horní, Michal and Nečas, Marek and Novotný, Jan and Marek, Radek},
article_number = {14},
doi = {http://dx.doi.org/10.1021/acs.inorgchem.0c01328},
keywords = {ruthenium(III) compound;cucurbit[7]uril;host-guest complex;NMR spectroscopy;paramagnetic;hyperfine shift;spin-dipole contribution},
language = {eng},
issn = {0020-1669},
journal = {Inorganic Chemistry},
title = {Zwitterionic Ru(III) Complexes: Stability of Metal-Ligand Bond and Host-Guest Binding with Cucurbit[7]uril},
url = {http://dx.doi.org/10.1021/acs.inorgchem.0c01328},
volume = {59},
year = {2020}
}
TY - JOUR
ID - 1669308
AU - Malali, Sanaz - Chyba, Jan - Knor, Michal - Horní, Michal - Nečas, Marek - Novotný, Jan - Marek, Radek
PY - 2020
TI - Zwitterionic Ru(III) Complexes: Stability of Metal-Ligand Bond and Host-Guest Binding with Cucurbit[7]uril
JF - Inorganic Chemistry
VL - 59
IS - 14
SP - 10185-10196
EP - 10185-10196
PB - American Chemical Society
SN - 00201669
KW - ruthenium(III) compound;cucurbit[7]uril;host-guest complex;NMR spectroscopy;paramagnetic;hyperfine shift;spin-dipole contribution
UR - http://dx.doi.org/10.1021/acs.inorgchem.0c01328
L2 - http://dx.doi.org/10.1021/acs.inorgchem.0c01328
N2 - A wide range of ruthenium-based coordination compounds have been reported to possess potential as metallodrugs with anticancer or antimetastatic activity. In this work, we synthesized a set of new zwitterionic Ru(III) compounds bearing ligands derived from N-alkyl (R) systems based on pyridine, 4,4'-bipyridine, or 1,4-diazabicyclo[2.2.2]octane (DABCO). The effects of the ligand(s) and their environment on the coordination stability have been investigated. Whereas the [DABCO-R]+ ligand is shown to be easily split out of a negative [RuCl4]- core, positively charged R-pyridine and R-bipyridine ligands form somewhat more stable Ru(III) complexes and can be used as supramolecular anchors for binding with macrocycles. Therefore, supramolecular host-guest assemblies between the stable zwitterionic Ru(III) guests and the cucurbit[7]uril host were investigated and characterized in detail by using NMR spectroscopy and single-crystal X-ray diffraction. Paramagnetic 1H NMR experiments supplemented by relativistic DFT calculations of the structure and hyperfine NMR shifts were performed to determine the host-guest binding modes in solution. In contrast to the intramolecular hyperfine shifts, dominated by the through-bond Fermi-contact mechanism, supramolecular hyperfine shifts were shown to depend on the “through-space” spin-dipole contributions with structural trends being satisfactorily reproduced by a simple point-dipole approximation.
ER -
MALALI, Sanaz, Jan CHYBA, Michal KNOR, Michal HORNÍ, Marek NEČAS, Jan NOVOTNÝ and Radek MAREK. Zwitterionic Ru(III) Complexes: Stability of Metal-Ligand Bond and Host-Guest Binding with Cucurbit[7]uril. \textit{Inorganic Chemistry}. American Chemical Society, 2020, vol.~59, No~14, p.~10185-10196. ISSN~0020-1669. Available from: https://dx.doi.org/10.1021/acs.inorgchem.0c01328.
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