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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1107/S1600577515014976
|2 doi
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|a pubmed25n0847.xml
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|a (NLM)26524313
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|a DE-627
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|e rakwb
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|a eng
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|a Islam, M Tauhidul
|e verfasserin
|4 aut
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|a Structural investigation of mM Ni(II) complex isomers using transmission XAFS
|b the significance of model development
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 03.02.2016
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|a Date Revised 18.04.2016
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a High-accuracy transmission XAFS determined using the hybrid technique has been used to refine the geometries of bis(N-n-propyl-salicylaldiminato) nickel(II) (n-pr Ni) and bis(N-i-propyl-salicylaldiminato) nickel(II) (i-pr Ni) complexes which have approximately square planar and tetrahedral metal coordination. Multiple-scattering formalisms embedded in FEFF were used for XAFS modelling of the complexes. Here it is shown that an IFEFFIT-like package using weighting from experimental uncertainty converges to a well defined XAFS model. Structural refinement of (i-pr Ni) was found to yield a distorted tetrahedral geometry providing an excellent fit, χr(2) = 2.94. The structure of (n-pr Ni) is best modelled with a distorted square planar geometry, χr(2) = 3.27. This study demonstrates the insight that can be obtained from the propagation of uncertainty in XAFS analysis and the consequent confidence which can be obtained in hypothesis testing and in analysis of alternate structures ab initio. It also demonstrates the limitations of this (or any other) data set by defining the point at which signal becomes embedded in noise or amplified uncertainty, and hence can justify the use of a particular k-range for one data set or a different range for another. It is demonstrated that, with careful attention to data collection, including the correction of systematic errors with statistical analysis of uncertainty (the hybrid method), it is possible to obtain reliable structural information from dilute solutions using transmission XAFS data
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a XAFS with uncertainty
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|a hybrid technique
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|a nickel(II) complexes
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|a transmission XAFS
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|a Chantler, Christopher T
|e verfasserin
|4 aut
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|a Cheah, Mun Hon
|e verfasserin
|4 aut
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| 700 |
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|a Tantau, Lachlan J
|e verfasserin
|4 aut
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|a Tran, Chanh Q
|e verfasserin
|4 aut
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| 700 |
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|a Best, Stephen P
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of synchrotron radiation
|d 1994
|g 22(2015), 6 vom: 11. Nov., Seite 1475-91
|w (DE-627)NLM09824129X
|x 1600-5775
|7 nnns
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| 773 |
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|g volume:22
|g year:2015
|g number:6
|g day:11
|g month:11
|g pages:1475-91
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|u http://dx.doi.org/10.1107/S1600577515014976
|3 Volltext
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