Abstract:
:A systematic density functional theory study supported by extended X-ray absorption fine structure (EXAFS) and infrared spectroscopic data was conducted to elucidate how structure and vibrational spectra of aqueous desferrioxamine B (DFOB) metal complexes vary with the metal ion identity. Structural parameters derived from EXAFS analyses and trends in metal binding constants are well reproduced and validated by the applied computational model. Vibrational mode analysis guides determination and recognition of crucial structure- and metal-sensitive infrared marker bands. The key marker bands, CO and CN stretching modes, dominate the infrared spectra in the 1400-1650cm(-1) region. The modes are sensitive to the stability and size of the metal core (first coordination shell) and indicative of its deformation from the octahedral symmetry. The results shed light on the fundamental structural and electronic factors that control metal binding by siderophores, and drive their potentially rich and largely unexplored interactions with trace metals.
journal_name
J Inorg Biochemjournal_title
Journal of inorganic biochemistryauthors
Kruft BI,Harrington JM,Duckworth OW,Jarzęcki AAdoi
10.1016/j.jinorgbio.2013.08.008subject
Has Abstractpub_date
2013-12-01 00:00:00pages
150-61eissn
0162-0134issn
1873-3344pii
S0162-0134(13)00213-4journal_volume
129pub_type
杂志文章abstract::Shape analysis of coordination complexes is well-suited to evaluate the subtle distortions in the trigonal bipyramidal (TBPY-5) geometry of vanadium coordinated in the active site of phosphatases and characterized by X-ray crystallography. Recent studies using the tau (τ) analysis support the assertion that vanadium i...
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journal_title:Journal of inorganic biochemistry
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