2020
DOI: 10.1002/rcm.8717
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Collision cross‐section analysis of self‐assembled metallomacrocycle isomers and isobars via ion mobility mass spectrometry

Abstract: Rationale Coordinatively driven self‐assembly of transition metal ions and bidentate ligands gives rise to organometallic complexes that usually contain superimposed isobars, isomers, and conformers. In this study, the double dispersion ability of ion mobility mass spectrometry (IM‐MS) was used to provide a comprehensive structural characterization of the self‐assembled supramolecular complexes by their mass and charge, revealed by the MS event, and their shape and collision cross‐section (Ω), revealed by the … Show more

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Cited by 11 publications
(10 citation statements)
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“…Additionally, the TWIM-MS spectrum of TA -Co­(II) displayed a narrow distribution of signals at each charge state (Figure d), indicating that no isomers or conformers are generated during the self-assembly, as well as the high rigidity of the metallo-supramolecular backbone. Based on the drift times of these signals, collision cross sections (CCSs) of the ionized species of each charge state are deduced and summarized in Table S1, which can be used to reveal the size and shape of TA -Co­(II) . The averaged CCS is 2235 ± 46 Å 2 , which is in good agreement with the value of 2330 ± 36 Å 2 obtained from the modeling structure (Table S1 and Figure S142), suggesting the successful formation of the desired tetrahedral cage.…”
Section: Resultsmentioning
confidence: 95%
“…Additionally, the TWIM-MS spectrum of TA -Co­(II) displayed a narrow distribution of signals at each charge state (Figure d), indicating that no isomers or conformers are generated during the self-assembly, as well as the high rigidity of the metallo-supramolecular backbone. Based on the drift times of these signals, collision cross sections (CCSs) of the ionized species of each charge state are deduced and summarized in Table S1, which can be used to reveal the size and shape of TA -Co­(II) . The averaged CCS is 2235 ± 46 Å 2 , which is in good agreement with the value of 2330 ± 36 Å 2 obtained from the modeling structure (Table S1 and Figure S142), suggesting the successful formation of the desired tetrahedral cage.…”
Section: Resultsmentioning
confidence: 95%
“…Interestingly, as hydrogen counterions were exchanged for sodium counterions, topological changes of the dimer were observed using TWIMS (Schneider et al, 2018). The counterintuitive contraction of the which can be separated by IM to give (B) four peaks are observed in the ion mobiligrams, two of which can be assigned to the 9 + linear hexamer and the cyclic hexamer as well as two other isobaric 6 + and 3 + cyclic isobars Note the isobaric species are all 3n + , as they correspond to the 3n homologous series (Endres et al, 2020).…”
Section: Structural Identificationmentioning
confidence: 99%
“…A common example of isomers is the presence of both of linear and polyhedral isomeric assemblies that incorporate the same repeat units, thus giving them m/z values that overlap despite having wildly different structures, a problem also seen in traditional polymerisation ( Hoskins et al, 2011 ; Endres et al, 2020 ). CDSA systems often use ligands designed to limit linear isomer formation by taking advantage of rigid π-connectors and directional metal-ligand bonds to create angles between binding centres.…”
Section: Applications Of Ion Mobility Mass Spectrometry To Study Coordination Driven Self-assemblymentioning
confidence: 99%
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