| dc.contributor.author | Bloomfield, Hannah R. | |
| dc.contributor.author | Hollett, Joshua W. | |
| dc.contributor.author | Ritch, Jamie S. | |
| dc.date.accessioned | 2021-06-30T13:53:40Z | |
| dc.date.available | 2021-06-30T13:53:40Z | |
| dc.date.issued | 2021-06 | |
| dc.identifier.citation | Bloomfield, H. R., Hollett, J. W., & Ritch, J. S. (2021). Acta Cryst. C77, 391-394. | en_US |
| dc.identifier.uri | https://hdl.handle.net/10680/1955 | |
| dc.description.abstract | The solid-state structure of the new compound mu-oxido-bis[dichloridotris(tetrahydrofuran-kappa-O)titanium(III)], [Ti2Cl4O(C4H8O)6], at 150 K has been determined. The crystal has monoclinic (C2/c) symmetry and the complex features C2
symmetry about the bridging O atom. Positional disorder is evident in one of the three tetrahydrofuran environments. A post-Hartree–Fock computational analysis indicates that the complex has nearly degenerate triplet and singlet spin states, with the former favoured slightly by ca 2 kJ mol-1. | en_US |
| dc.description.sponsorship | Funding for this research was provided by: Natural Sciences and Engineering Research Council of Canada (grant No.RGPIN-2019-06725). | en_US |
| dc.description.uri | https://doi.org/10.1107/S2053229621006094 | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | International Union of Crystallography | en_US |
| dc.rights | info:eu-repo/semantics/restrictedAccess | en_US |
| dc.subject | titanium(III), bimetallic complex, coordination compound, crystal structure, computational modelling | en_US |
| dc.title | Crystal structure and computational study of an oxo-bridged bis-titanium(III) complex | en_US |
| dc.type | Article | en_US |
| dc.rights.license | Author(s) of this article may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr. | en_US |
| dc.identifier.doi | 10.1107/S2053229621006094 | en_US |
