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      • Record: found
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      Surprising solvent-induced structural rearrangements in large [N···I +···N] halogen-bonded supramolecular capsules: an ion mobility-mass spectrometry study† ‡

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          Abstract

          Ion-mobility mass spectrometry and DFT calculations reveal the surprisingly solvent-dependent formation of large pentameric [N···I +···N] halogen-bonded capsules.

          Abstract

          Coordinative halogen bonds have recently gained interest for the assembly of supramolecular capsules. Ion mobility-mass spectrometry and theoretical calculations now reveal the well-defined gas-phase structures of dimeric and hexameric [N···I +···N] halogen-bonded capsules with counterions located inside their cavities as guests. The solution reactivity of the large hexameric capsule shows the intriguing solvent-dependent equilibrium between the hexamer and an unprecedented pentameric [N···I +···N] halogen-bonded capsule, when the solvent is changed from chloroform to dichloromethane. The intrinsic flexibility of the cavitands enables this novel structure to adopt a pseudo-trigonal bipyramidal geometry with nine [N···I +···N] bonds along the edges and two pyridine binding sites uncomplexed.

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          Ion mobility spectrometry-mass spectrometry performance using electrodynamic ion funnels and elevated drift gas pressures.

          Erin Shammel Baker, Brian Clowers, Fumin Li … (2007)
          The ability of ion mobility spectrometry coupled with mass spectrometry (IMS-MS) to characterize biological mixtures has been illustrated over the past eight years. However, the challenges posed by the extreme complexity of many biological samples have demonstrated the need for higher resolution IMS-MS measurements. We have developed a higher resolution ESI-IMS-TOF MS by utilizing high-pressure electrodynamic ion funnels at both ends of the IMS drift cell and operating the drift cell at an elevated pressure compared with that conventionally used. The ESI-IMS-TOF MS instrument consists of an ESI source, an hourglass ion funnel used for ion accumulation/injection into an 88 cm drift cell, followed by a 10 cm ion funnel and a commercial orthogonal time-of-flight mass spectrometer providing high mass measurement accuracy. It was found that the rear ion funnel could be effectively operated as an extension of the drift cell when the DC fields were matched, providing an effective drift region of 98 cm. The resolution of the instrument was evaluated at pressures ranging from 4 to 12 torr and ion mobility drift voltages of 16 V/cm (4 torr) to 43 V/cm (12 torr). An increase in resolution from 55 to 80 was observed from 4 to 12 torr nitrogen drift gas with no significant loss in sensitivity. The choice of drift gas was also shown to influence the degree of ion heating and relative trapping efficiency within the ion funnel.
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            Author and article information

            Journal
            Journal ID (nlm-ta): Chem Sci
            Journal ID (iso-abbrev): Chem Sci
            Title: Chemical Science
            Publisher: Royal Society of Chemistry
            ISSN (Print): 2041-6520
            ISSN (Electronic): 2041-6539
            Publication date (Electronic): 5 September 2018
            Publication date Collection: 28 November 2018
            Volume: 9
            Issue: 44
            Pages: 8343-8351
            Affiliations
            [a ] Institut für Chemie und Biochemie , Freie Universität Berlin , Takustraße 3 , 14195 Berlin , Germany . Email: c.schalley@ 123456fu-berlin.de
            [b ] Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6 , 14195 Berlin , Germany
            [c ] Department of Chemistry , NanoScience Center , University of Jyväskylä , P. O. Box 35 , 40014 Jyväskylä , Finland
            [d ] School of Life Sciences , Northwestern Polytechnical University , 127 Youyi Xilu , Xi'an , Shaanxi 710072 , P. R. China
            Author notes

            §Currently at Hunter College, The City University of New York.

            ¶Currently at Department of Chemistry – BMC, Uppsala University.

            Author information
            http://orcid.org/0000-0002-6566-9931
            http://orcid.org/0000-0001-6757-3151
            http://orcid.org/0000-0002-7282-8419
            http://orcid.org/0000-0001-8054-4718
            http://orcid.org/0000-0002-8634-3578
            Article
            Publisher ID: c8sc03040e
            DOI: 10.1039/c8sc03040e
            PMC ID: 6243472
            SO-VID: 35191124-d575-4612-8d84-8bbb277dcb08
            Copyright © This journal is © The Royal Society of Chemistry 2018
            License:

            This article is freely available. This article is licensed under a Creative Commons Attribution Non Commercial 3.0 Unported Licence (CC BY-NC 3.0)

            History
            Date received : 9 July 2018
            Date accepted : 5 September 2018
            Categories
            Subject: Chemistry

            Notes

            †Dedicated to Prof. Helmut Schwarz on the occasion of his 75th birthday.

            ‡Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc03040e


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