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dc.contributor.author Ibrahim, Mukaila A.
dc.contributor.author Boeré, René T.
dc.date.accessioned 2022-08-26T17:45:21Z
dc.date.available 2022-08-26T17:45:21Z
dc.date.issued 2022
dc.identifier.citation Ibrahim, M. A., & Boeré, R. T. (2022). The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors. New Journal of Chemistry, 46(12). Retrieved from https://hdl.handle.net/10133/6323
dc.identifier.uri https://hdl.handle.net/10133/6323
dc.description Accepted author manuscript. Embargo in effect until Feb. 2, 2023 en_US
dc.description.abstract New structure determinations of CuSO4, CuSO4 H2O, CuSO4 3H2O and CuSO4 5H2O are reported from X-ray diffraction experiments at 100 (1) K. Combined density functional theory (ORCA) and non-spherical atomic scattering factor (NoSpherA2) computations enabled a Hirshfeld Atom Refinement (HAR) using custom atom scattering factors, accurately polarized and charge-compensated atom electron densities and accurate placement and shapes of the water hydrogen atoms. The results clearly demonstrate that all H atoms are involved in conventional H-bonding in the structures of the hydrates, contrary to an early X-ray diffraction determination on CuSO4 3H2O. Comparison to neutron diffraction results demonstrates the efficacy of this new HAR method. Colour variation in copper sulfates is interpretable by considering the relative number of sulfato and aqua ligands, given the lower crystal field splitting of the former relative to the latter. en_US
dc.language.iso en_US en_US
dc.publisher Royal Society of Chemistry en_US
dc.subject Crystal structures
dc.subject Atom scattering
dc.subject Chalcocyanite
dc.subject Poitevinite
dc.subject Bonattite
dc.subject Chalcanthite
dc.subject.lcsh Copper sulfate
dc.subject.lcsh Crystallography
dc.subject.lcsh Hydrogen bonding
dc.subject.lcsh Hydration
dc.title The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors en_US
dc.type Article en_US
dc.publisher.faculty Arts and Science en_US
dc.publisher.department Department of Chemistry and Biochemistry en_US
dc.description.peer-review Yes en_US
dc.publisher.institution University of Lethbridge en_US
dc.publisher.url https://doi.org/10.1039/D2NJ00169A en_US


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