Journal article

Structural investigation of mM Ni(II) complex isomers using transmission XAFS: the significance of model development

M Tauhidul Islam, Christopher T Chantler, Mun Hon Cheah, Lachlan J Tantau, Chanh Q Tran, Stephen P Best

JOURNAL OF SYNCHROTRON RADIATION | INT UNION CRYSTALLOGRAPHY | Published : 2015

Abstract

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 bes..

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University of Melbourne Researchers

Grants

Funding Acknowledgements

The Australian Research Council (ARC) and the science faculty of the University of Melbourne are acknowledged for funding this work. The authors would like to thank the staff of the Australian National Beamline Facility (ANBF), Tsukuba, Japan, where the experiment was performed, for their assistance. As the ANBF is now closed, we dedicate this work to the efforts of the Australian and Japanese scientists who have worked together to make the beamline and collaboration such a success.