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The structures and properties of anionic tryptophan complexes

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Abstract

The physicochemical properties of [Trpn–H] and [Trpn⋯Cl] (n = 1, 2) have been investigated in a combined computational and experimental infrared multiple dissociation (IRMPD) study. IRMPD spectra within the 850–1900 cm−1 region indicate that deprotonation is localized on the carboxylic acid moiety in [Trpn–H] clusters. A combination of hydrogen bonding and higher order charge–quadrupole interactions appear to influence cluster geometries for all investigated systems. Calculated global minimum and low energy geometries of [Trp⋯Cl] and [Trp2⋯Cl] clusters favour coordination of the halide by the indole NH. [Trp2–H] and [Trp2⋯Cl] exhibit additional π–π interactions between the heterocyclic side chains.

Graphical abstract: The structures and properties of anionic tryptophan complexes

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Publication details

The article was received on 17 Jul 2018, accepted on 03 Oct 2018 and first published on 09 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP04533J
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    The structures and properties of anionic tryptophan complexes

    C. Ieritano, J. Featherstone, P. J. J. Carr, R. A. Marta, E. Loire, T. B. McMahon and W. S. Hopkins, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP04533J

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