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

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dc.contributor.authorIbrahim, Mukaila A.
dc.contributor.authorBoeré, René T.
dc.date.accessioned2022-08-26T17:45:21Z
dc.date.available2022-08-26T17:45:21Z
dc.date.issued2022
dc.descriptionAccepted author manuscript. en_US
dc.description.abstractNew 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.description.peer-reviewYesen_US
dc.identifier.citationIbrahim, 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), 5479-5488. https://doi.org/10.1039/D2NJ00169A
dc.identifier.urihttps://hdl.handle.net/10133/6323
dc.language.isoen_USen_US
dc.publisherRoyal Society of Chemistryen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.publisher.institutionUniversity of Lethbridgeen_US
dc.publisher.urlhttps://doi.org/10.1039/D2NJ00169Aen_US
dc.subjectCrystal structures
dc.subjectAtom scattering
dc.subjectChalcocyanite
dc.subjectPoitevinite
dc.subjectBonattite
dc.subjectChalcanthite
dc.subject.lcshCopper sulfate
dc.subject.lcshCrystallography
dc.subject.lcshHydrogen bonding
dc.subject.lcshHydration
dc.titleThe 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 factorsen_US
dc.typeArticleen_US
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