Journal article
Predicting valence tautomerism in diverse cobalt-dioxolene complexes: elucidation of the role of ligands and solvent
FZ M. Zahir, MA Hay, JT Janetzki, RW Gable, L Goerigk, C Boskovic
Chemical Science | ROYAL SOC CHEMISTRY | Published : 2024
DOI: 10.1039/d3sc04493a
Abstract
The ability of molecular switches to reversibly interconvert between different forms promises potential applications at the scale of single molecules up to bulk materials. One type of molecular switch comprises cobalt-dioxolene compounds that exhibit thermally-induced valence tautomerism (VT) interconversions between low spin Co(iii)-catecholate (LS-CoIII-cat) and high spin Co(ii)-semiquinonate (HS-CoII-sq) forms. Two families of these compounds have been investigated for decades but have generally been considered separately: neutral [Co(diox)(sq)(N2L)] and cationic [Co(diox)(N4L)]+ complexes (diox = generic dioxolene, N2L/N4L = bidentate/tetradentate N-donor ancillary ligand). Computational..
View full abstractRelated Projects (1)
Grants
Awarded by University of Melbourne
Funding Acknowledgements
CB thanks the Australian Research Council for funding (DP220100398 and LE210100009). LG is thankful for the allocation of computing resources by the National Computational Infrastructure (NCI) National Facility within the National Computational Merit Allocation Scheme (project no. fk5) and The University of Melbourne's Research Computing Services and the Petascale Campus Initiative (project no. punim0094). This research was additionally supported by the Research Computing Services NCI Access scheme at The University of Melbourne. FZMZ acknowledges Tina Tezgarevska and Vincent Nadurata for valuable discussions and Dr Marcus Giansiracusa and Dr Alex Duan for technical and instrumental assistance. This research was undertaken in part using the MX1 and MX2 beamlines at the Australian Synchrotron, part of ANSTO, Victoria, Australia, and made use of the ACRF detector. This work was also performed in part at the Trace Analysis for Chemical, Earth and Environmental Sciences (TrACEES) Platform at the University of Melbourne.