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dc.contributor.authorKnight, Fergus Ross
dc.contributor.authorDiamond, Louise
dc.contributor.authorAthukorala Arachchige, Kasun Sankalpa
dc.contributor.authorSanz Camacho, Paula
dc.contributor.authorRandall, Rebecca Amy Michele
dc.contributor.authorAshbrook, Sharon Elizabeth
dc.contributor.authorBuehl, Michael
dc.contributor.authorSlawin, Alexandra Martha Zoya
dc.contributor.authorWoollins, J Derek
dc.date.accessioned2015-12-23T00:53:58Z
dc.date.available2015-12-23T00:53:58Z
dc.date.issued2015-02-16
dc.identifier.citationKnight , F R , Diamond , L , Athukorala Arachchige , K S , Sanz Camacho , P , Randall , R A M , Ashbrook , S E , Buehl , M , Slawin , A M Z & Woollins , J D 2015 , ' Conformational dependence of through-space tellurium-tellurium spin-spin coupling in peri -substituted bis(tellurides) ' , Chemistry - A European Journal , vol. 21 , no. 9 , pp. 3613-3627 . https://doi.org/10.1002/chem.201405599en
dc.identifier.issn0947-6539
dc.identifier.otherPURE: 159869325
dc.identifier.otherPURE UUID: 8df7f20b-5e8d-494a-a85c-01ab3d0d2cdd
dc.identifier.otherScopus: 84923016838
dc.identifier.otherWOS: 000350116200018
dc.identifier.otherPubMed: 25533475
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131840
dc.identifier.otherORCID: /0000-0002-4538-6782/work/56638930
dc.identifier.otherORCID: /0000-0002-9527-6418/work/56861546
dc.identifier.otherORCID: /0000-0002-1498-9652/work/31779184
dc.identifier.urihttp://hdl.handle.net/10023/7927
dc.descriptionThe work in this project was supported by the Engineering and Physical Sciences Research Council (EPSRC). M.B. wishes to thank EaStCHEM and the University of St Andrews for support.en
dc.description.abstractThree related series of peri‐substituted bis(tellurides) bearing naphthalene, acenaphthene and acenaphthylene backbones (Nap/Acenap/Aceyl(TeY)2 (Nap=naphthalene‐1,8‐diyl N ; Acenap=acenaphthene‐5,6‐diyl A ; Aceyl=acenaphthylene‐5,6‐diyl Ay ; Y=Ph 1 ; Fp 2 ; Tol 3 ; An‐p­ 4 ; An‐o­ 5 ; Tp 6 ; Mes 7 ; Tip 8 ) have been synthesised and their solid‐state structures determined by X‐ray crystallography. Molecular conformations were classified as a function of the two C9‐C‐Te‐C(Y) dihedral angles (θ); in the solid all members adopt AB or CCt configurations, with larger Te(aryl) moieties exclusively imposing the CCt variant. Exceptionally large J(125Te,125Te) spin–spin coupling constants between 3289–3848 Hz were obtained for compounds substituted by bulky Te(aryl) groups, implying these species are locked in a CCt‐type conformation. In contrast, compounds incorporating smaller Te(aryl) moieties are predicted to be rather dynamic in solution and afford much smaller J values (2050–2676 Hz), characteristic of greater populations of AB conformers with lower couplings. This conformational dependence of through‐space coupling is supported by DFT calculations.
dc.language.isoeng
dc.relation.ispartofChemistry - A European Journalen
dc.rights© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. This is the accepted version of the following article: Knight, F. R., Diamond, L. M., Arachchige, K. S. A., Sanz Camacho, P., Randall, R. A. M., Ashbrook, S. E., Bühl, M., Slawin, A. M. Z. and Woollins, J. D. (2014), Conformational Dependence of Through-Space Tellurium–Tellurium Spin–Spin Coupling in Peri-Substituted Bis(Tellurides). Chem. Eur. J.., which has been published in final form at http://dx.doi.org/10.1002/chem.201405599en
dc.subjectBis(tellurides)en
dc.subjectConformational dependenceen
dc.subjectDFT calculationsen
dc.subjectNMR spectroscopyen
dc.subjectSpin–spin couplingen
dc.subjectX-ray crystallographyen
dc.subjectQD Chemistryen
dc.subjectDASen
dc.subjectBDCen
dc.subject.lccQDen
dc.titleConformational dependence of through-space tellurium-tellurium spin-spin coupling in peri-substituted bis(tellurides)en
dc.typeJournal articleen
dc.description.versionPostprinten
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.Office of the Principalen
dc.identifier.doihttps://doi.org/10.1002/chem.201405599
dc.description.statusPeer revieweden
dc.date.embargoedUntil2015-12-22
dc.identifier.urlhttps://onlinelibrary.wiley.com/doi/full/10.1002/chem.201405599#support-information-sectionen


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