IRMPD spectroscopy of metal-ion/tryptophan complexes

Literature Information

Publication Date 2006-05-16
DOI 10.1039/B603665A
Impact Factor 3.676
Authors

Nick C. Polfer, Jos Oomens, Robert C. Dunbar


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Abstract

Infrared multiple-photon dissociation (IRMPD) spectroscopy is employed to obtain detailed binding information on singly charged silver and alkali metal-ion/tryptophan complexes in the gas phase. For these complexes the presence of the salt bridge (i.e. zwitterionic) tautomer can be virtually excluded, except for perhaps a few percent in the case of Li+. Two low-energy structures having the charge solvation form are shown to be likely, where the metal cation is either in a tridentate N/O/Ring conformation or in a bidentate O/Ring conformation. These two structures can be conveniently discriminated and their relative quantities can be approximated by IR spectroscopy, based principally on diagnostic modes near ∼1150 (N/O/Ring) and 1400 (O/Ring) cm−1. Interestingly, the smaller cation complexes (i.e. Ag+ and Li+) display exclusively the N/O/Ring conformation, whereas the O/Ring conformer becomes progressively more abundant with increasing alkali metal size, eventually representing the majority of the ion population for Rb+ and Cs+. These spectroscopic findings are in excellent agreement with thermochemical density functional theory (DFT) calculations, giving support to the utility of high-level quantum-chemical calculations for such systems. Moreover, in contrast to other mass spectrometry-based techniques, IRMPD spectroscopy allows clear differentiation and semi-quantitative approximation of these metal–ligand binding motifs, thereby underlining its importance in thermochemical model benchmarking.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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