Crystal structure of bis(triphenylphosphonium) hexabromadigallate(II) in the correct space group: conformational complexity in a heteroethan

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dc.contributor.authorMarasco, Olivia N. J. M.
dc.contributor.authorWolny, Sydney K.
dc.contributor.authorKnott, Jackson P.
dc.contributor.authorStuart, Daniel
dc.contributor.authorRoemmele, Tracey L.
dc.contributor.authorBoeré, René T.
dc.date.accessioned2019-04-18T19:47:37Z
dc.date.available2019-04-18T19:47:37Z
dc.date.issued2016
dc.descriptionSherpa Romeo green journal. Open access article. Creative Commons Attribution 4.0 License (CC-BY) appliesen_US
dc.description.abstractThe crystal structure of [Ph3PH]2[Ga2Br6], previously described as having a disordered anion in the space group R̄ 3, has been re-determined in the correct space group P̄ 3, where it is fully ordered. Interestingly, two-thirds of the [Ga2Br6]2− dianions have an intermediate conformation with a Br–Ga–Ga–Br torsion angle of 36.91 (1)°, while the remaining is staggered as required from adopting a site with inversion symmetry. In the lattice, [Ph3PH]+ ions lie along the same threefold axes as the dianions and are oriented such that the P–H bond is directed towards a gallium atom. The phosphonium ions lie back-to-back and interact with relatively strong T-interactions between phenyl rings on adjacent cations. DFT calculations at the B3LYP/6–311+G(fd,) level have been used to determine the barriers to rotation in [Ga2X6]2− ions. For X = Cl and X = Br, the barriers are found to be very small, with values of 4.3 and 5.1 kJ mol−1 for the two halogens.en_US
dc.description.peer-reviewYesen_US
dc.identifier.citationMarasaco, O. N. J. M., Wolny, S. K., Knott, J. P., Stuart, D., Roemmele, T. L. & Boeré, R. T. (2016). Crystal structure of bis(triphenylphosphonium) hexabromodigallate(II) in the correct space group: Conformational complexity in a heteroethan. Cogent Chemistry, 2, 1273065. https://doi.org/10.1080/23312009.2016.1273065en_US
dc.identifier.urihttps://hdl.handle.net/10133/5327
dc.language.isoen_USen_US
dc.publisherCogent OAen_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/10.1080/23312009.2016.1273065
dc.subjectHexahallodigallateen_US
dc.subjectSextuple phenyl embraceen_US
dc.subjectSingle bond rotationen_US
dc.subjectConformationen_US
dc.subjectX-ray crystal structureen_US
dc.subjectDensity functional theory calculationsen_US
dc.subject.lcshX ray crystallography
dc.subject.lcshDensity functionals
dc.titleCrystal structure of bis(triphenylphosphonium) hexabromadigallate(II) in the correct space group: conformational complexity in a heteroethanen_US
dc.typeArticleen_US
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