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Issue 19, 2017
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Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+

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Abstract

Complexes of glutamic acid (Glu) cationized with Zn2+ and Cd2+ were examined by infrared multiple photon dissociation (IRMPD) action spectroscopy using light generated from a free electron laser. Complexes of deprotonated Glu with Zn2+, [Zn(Glu-H)ACN]+ (where ACN = acetonitrile, CH3CN), and intact Glu with CdCl+, CdCl+(Glu) were formed. Notably, photodissociation induces Glu fragmentation rather than ACN loss in the Zn2+ complex. In order to identify the structures formed experimentally, the experimentally obtained spectra were compared to those calculated from optimized structures at the B3LYP/6-311+G(d,p) level for [Zn(Glu-H)ACN]+ and B3LYP/def2-TZVP level with an SDD effective core potential on cadmium for the CdCl+(Glu) system. The main binding motif observed for the heavy metal complex is a charge solvated, tridentate [N,COs,CO] structure where the metal binds to the backbone amino group and carbonyl oxygens of the side-chain and backbone carboxylic acid groups. The Zn2+ system similarly prefers a [N,CO,COs] binding motif, where binding is observed at one oxygen of the backbone carboxylate site along with the backbone amino and side-chain carbonyl groups. In both cases, the theoretically determined lowest-energy conformers explain the experimental [Zn(Glu-H)ACN]+ and CdCl+(Glu) spectra well.

Graphical abstract: Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+

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Publication details

The article was received on 20 Mar 2017, accepted on 20 Apr 2017 and first published on 20 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01786C
Citation: Phys. Chem. Chem. Phys., 2017,19, 12394-12406
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    Experimental and theoretical investigations of infrared multiple photon dissociation spectra of glutamic acid complexes with Zn2+ and Cd2+

    G. C. Boles, C. J. Owen, G. Berden, J. Oomens and P. B. Armentrout, Phys. Chem. Chem. Phys., 2017, 19, 12394
    DOI: 10.1039/C7CP01786C

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