Investigation of mono-, bis- and tris-glycinatochromium(III): Comparisons of computational and experimental results

K.M. Uddin; R.A. Poirier; D.J. Henry

doi:10.1016/j.poly.2017.04.003

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Investigation of mono-, bis- and tris-glycinatochromium(III): Comparisons of computational and experimental results

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Investigation of mono-, bis- and tris-glycinatochromium(III): Comparisons of computational and experimental results

K.M. Uddin, R.A. Poirier and D.J. Henry

Polyhedron, Vol.130, pp.81-93

2017

DOI: https://doi.org/10.1016/j.poly.2017.04.003

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Abstract

The synthesis and characterization of mono-, bis- and tris-glycinatochromium(III) complexes by elemental analysis, UV–Vis, electron paramagnetic resonance (EPR), ATR-FTIR and Raman spectroscopy has been performed in this work. IR stretching bands obtained from DFT calculations of the mono-, bis- and tris-glycinatochromium(III) complexes are in good agreement with experimental data. Different mechanistic pathways were explored for the water exchange reactions of [Cr(+NH3CH2COO−)(H2O)5]3+ and its conjugate base species including, associative interchange (Ia), and dissociative (D) mechanisms. The lowest activation enthalpies for the mono- and bis-complexes are obtained for the Ia pathways with explicit outer sphere solvation (88 and 76 kJ mol−1), which are in good agreement with the experimental values (87 and 75 kJ mol−1). In comparison, tris-glycinatochromium(III) undergoes aquation via the dissociative (D) mechanism. Investigation of these systems in the pH range ∼3.0 to ∼8.5 by UV–Vis monitoring, helps identify the speciation of these complexes in physiological environments.

Details

Title: Investigation of mono-, bis- and tris-glycinatochromium(III): Comparisons of computational and experimental results
Authors/Creators: K.M. Uddin (Author/Creator) - Murdoch University
R.A. Poirier (Author/Creator) - Memorial University of Newfoundland
D.J. Henry (Author/Creator) - Murdoch University
Publication Details: Polyhedron, Vol.130, pp.81-93
Publisher: Elsevier
Identifiers: 991005544371207891
Copyright: © 2017 Elsevier B.V.
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.22 Inorganic & Nuclear Chemistry; 2.22.1258 Catalytic Complexes
Web Of Science research areas: Chemistry, Inorganic & Nuclear; Crystallography
ESI research areas: Chemistry