期刊
JOURNAL OF MOLECULAR SPECTROSCOPY
卷 332, 期 -, 页码 38-44出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2016.10.008
关键词
Infrared multiple photon dissociation; IRMPD spectroscopy; Nickel and calcium-histidylhistidine complexes; Density functional theory computations; Iminolate and charge solvation binding patterns
资金
- European Community [312284]
- FOM - NWO
In the complex formed between the calcium cation (Ca2+) and a deprotonated HisHis dipeptide, the complex adopts a charge solvation (CS) structure. Ca2+% a weak binding main group metal cation, interacts with the oxygens of the peptide carbonyl moiety and the deprotonated C-terminus. In contrast, the much stronger binding Ni2+ cation deprotonates the peptide nitrogen and induces an iminolate (Im) ligand structure in the [Ni(HisHis-H)](+) complex ion. The combination of infrared multiple-photon dissociation (IRMPD) spectroscopy and quantum chemistry evidence these two representative binding motifs. The iminolate coordination pattern identified and characterized in the [Ni(HisHis-H)](+) complex serves as a model case for nickel complexes of poly-histidyl-domains and is thereby also of interest to better understand the fundamentals of immobilized metal ion affinity chromatography as well as of Ni co-factor chemistry in enzymology. (C) 2016 Elsevier Inc. All rights reserved.
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