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Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases

Abstract

Electrospray ionization of solutions containing a tripodal hydroxylamine ligand, H3TriNOx ([((2-tBuNOH)C6H4CH2)3N]) denoted as L, and a hydrogen halide HX: HCl, HBr and/or HI, yielded gas-phase anion complexes [L(X)]− and [L(HX2)]−. Collision induced dissociation (CID) of mixed-halide complexes, [L(HXaXb)]−, indicated highest affinity for I− and lowest for Cl−. Structures and energetics computed by density functional theory are in accord with the CID results, and indicate that the gas-phase binding preference is a manifestation of differing stabilities of the HX molecules. A high halide affinity of [L(H)]+ in solution was also demonstrated, though with a highest preference for Cl− and lowest for I−, the opposite observation of, but not in conflict with, what is observed in gas phase. The results suggest a connection between gas- and condensed-phase chemistry and computational approaches, and shed light on the aggregation and anion recognition properties of hydroxylamine receptors.

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Publication details

The article was received on 04 Jul 2019, accepted on 12 Aug 2019 and first published on 12 Aug 2019


Article type: Paper
DOI: 10.1039/C9CP03764K
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Halide Anion Discrimination by a Tripodal Hydroxylamine Ligand in Gas and Condensed Phases

    T. Cheisson, J. Jian, J. Su, T. M. Eaton, M. Gau, P. Carroll, E. R. Batista, P. Yang, J. K. Gibson and E. J. Schelter, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP03764K

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