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Issue 42, 2012
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Corrole isomers: intrinsic gas-phase shapes via traveling wave ion mobility mass spectrometry and dissociation chemistries via tandem mass spectrometry

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Abstract

Corrole and four of its isomers with subtle structural changes promoted by exchange of nitrogen and carbon atoms in the corrole ring have been studied by traveling wave ion mobility mass spectrometry and collision induced dissociation experiments. Significant differences in shapes and charge distributions for their protonated molecules were found to lead to contrasting gas phase mobilities, most particularly for corrorin, the most “confused” isomer. Accordingly, corrorin was predicted by B3LYP/6-31g(d,p) and collisional cross section calculations to display the most compact tri-dimensional structure, whereas NCC4 and corrole were found to be the most planar isomers. Better resolution between the corrole isomers was achieved using the more polarizable and massive CO2 as the drift gas. Sequential losses of HF molecules were found to dominate the dissociation chemistry of the protonated molecules of these corrole isomers, but their unique structures caused contrasting labilities towards CID, whereas NCC4 showed a peculiar and structurally diagnostic loss of NH3, allowing its prompt differentiation from the other isomers.

Graphical abstract: Corrole isomers: intrinsic gas-phase shapes via traveling wave ion mobility mass spectrometry and dissociation chemistries via tandem mass spectrometry

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Publication details

The article was received on 25 Jun 2012, accepted on 24 Aug 2012 and first published on 28 Aug 2012


Article type: Paper
DOI: 10.1039/C2OB26209F
Citation: Org. Biomol. Chem., 2012,10, 8396-8402
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    Corrole isomers: intrinsic gas-phase shapes via traveling wave ion mobility mass spectrometry and dissociation chemistries via tandem mass spectrometry

    M. Fasciotti, A. F. Gomes, F. C. Gozzo, B. A. Iglesias, G. F. de Sá, R. J. Daroda, M. Toganoh, H. Furuta, K. Araki and M. N. Eberlin, Org. Biomol. Chem., 2012, 10, 8396
    DOI: 10.1039/C2OB26209F

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