dc.contributor.author | Roy, Amit | |
dc.contributor.author | Muresan, Nicoleta | |
dc.contributor.author | Tuononen, Heikki | |
dc.contributor.author | Rath, Sankar | |
dc.contributor.author | Ghosh, Prasanta | |
dc.date.accessioned | 2015-11-20T09:17:05Z | |
dc.date.available | 2015-11-20T09:17:05Z | |
dc.date.issued | 2008 | |
dc.identifier.citation | Roy, A., Muresan, N., Tuononen, H., Rath, S., & Ghosh, P. (2008). Electronic structure of the glyoxalbis(2-hydroxyanil) (gha) ligand in [CoIII(gha)(PPh3)2]+: radical vs. non-radical states. <i>Dalton Transactions</i>, (26), 3438-3446. <a href="https://doi.org/10.1039/B802063A" target="_blank">https://doi.org/10.1039/B802063A</a> | |
dc.identifier.other | CONVID_18407691 | |
dc.identifier.other | TUTKAID_33806 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/47766 | |
dc.description.abstract | The synthesis, structure and spectroscopic properties of a complex salt [CoIII(gha)(PPh3)2][CoIICl3(PPh3)]·C2H5OH (1) are reported; gha = glyoxalbis(2-hydroxyanil). This is the first single crystal X-ray structure of a (gha)2− complex with a transition element. Though the determined bond parameters and UV-Vis spectroscopic data correlate well with a diradical description for the cation in 1, detailed electronic structure calculations using density functional theory confirm that [Co(gha)(PPh3)2]+ can be described as a closed shell singlet species which nevertheless displays an interesting electronic structure with significant electron transfer to the formally unoccupied LUMO of the square planar [Co(gha)]+ fragment. It was found that without the phosphine coligands, the [Co(gha)]+ unit has a triplet ground state with the lowest energy singlet diradical state lying only 1 kcal mol−1 higher in energy. The chemistry of the gha ligand is of interest as a spin diverse redox active system. | |
dc.language.iso | eng | |
dc.publisher | RSC | |
dc.relation.ispartofseries | Dalton Transactions | |
dc.subject.other | radikaalilignadit | |
dc.subject.other | metallikompleksit | |
dc.subject.other | radical ligands | |
dc.subject.other | metal complexes | |
dc.title | Electronic structure of the glyoxalbis(2-hydroxyanil) (gha) ligand in [CoIII(gha)(PPh3)2]+: radical vs. non-radical states | |
dc.type | article | |
dc.identifier.urn | URN:NBN:fi:jyu-201511193723 | |
dc.contributor.laitos | Kemian laitos | fi |
dc.contributor.laitos | Department of Chemistry | en |
dc.contributor.oppiaine | Epäorgaaninen ja analyyttinen kemia | fi |
dc.contributor.oppiaine | Inorganic and Analytical Chemistry | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
dc.date.updated | 2015-11-19T10:15:15Z | |
dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
dc.description.reviewstatus | peerReviewed | |
dc.format.pagerange | 3438-3446 | |
dc.relation.issn | 0300-9246 | |
dc.relation.numberinseries | 26 | |
dc.type.version | acceptedVersion | |
dc.rights.copyright | © The Royal Society of Chemistry 2008. This is a final draft version of an article whose final and definitive form has been published by RSC. Published in this repository with the kind permission of the publisher. | |
dc.rights.accesslevel | openAccess | fi |
dc.relation.doi | 10.1039/B802063A | |
dc.type.okm | A1 | |