Coupling of CpCr(CO)3 and heterocyclic dithiadiazolyl radicals: synthetic, X-ray diffraction, dynamic NMR, EPR, CV and DFT studies

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dc.contributor.authorLau, Hiu F.
dc.contributor.authorAng, Chwee Y.
dc.contributor.authorNg, Victor W. L.
dc.contributor.authorKuan, Seah L.
dc.contributor.authorGoh, Lai Y.
dc.contributor.authorBorisov, Alexey S.
dc.contributor.authorHazendonk, Paul
dc.contributor.authorRoemmele, Tracey L.
dc.contributor.authorBoeré, René T.
dc.contributor.authorWebster, Richard D.
dc.date.accessioned2019-03-29T23:37:26Z
dc.date.available2019-03-29T23:37:26Z
dc.date.issued2008
dc.descriptionSherpa Romeo white journal. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher.en_US
dc.description.abstractThe reaction of 1,2,3,5-dithiadiazolyls, (4-R-C6H4CN2S2)2 (R = Me, 2a; Cl, 2b; OMe, 2c; and CF3, 2d) and (3-NC-5-tBu-C6H3CN2S2)2 (2e) with (CpCr(CO)3]2 (Cp = η5-C5H5) (1) at ambient temperature, yielded respectively the complexes CpCr(CO)2(η2-S2N2CC6H4R) (R = 4-Me, 3a; 4Cl, 3b; 4-OMe, 3c; and 4-CF3, 3d) and CpCr(CO)2(η2-S2N2CC6H3-3-(CN)-5-(tBu)) (3e) in 35 – 72 % yields. The complexes 3c and 3d were also synthesized via a salt metathesis method from the reaction of NaCpCr(CO)3 (1B) and the 1,2,3,5-dithiadiazolium chlorides, 4-R-C6H4CN2S2Cl (R = OMe, 8c; CF3, 8d) with much lower yields of 6 and 20 %, respectively. The complexes were characterized spectroscopically, and also by single crystal X-ray diffraction analysis. Cyclic voltammetry experiments were conducted on 3a-e, EPR spectra were obtained of one-electron reduced forms of 3a-e, and variable temperature 1H NMR studies were carried out on complex 3d. Hybrid DFT calculations were performed on the model system [CpCr(CO)2S2N2CH] and comparisons are made with the reported CpCr(CO)2(π-allyl) complexes.en_US
dc.description.peer-reviewYesen_US
dc.identifier.citationLau, H. F., Ang, P. C.Y., Ng, V. W. L., Kuan, S. L., Goh, L. Y., Borisov, A. S., ... Webster, R. D. (2008). Coupling of CpCr(CO)3 and heterocyclic dithiadiazolyl radicals: Synthetic, X-ray diffraction, dynamic NMR, EPR, CV and DFT studies. Inorganic Chemistry, 47(2), 632.644. doi:10.1021/ic702128fen_US
dc.identifier.urihttps://hdl.handle.net/10133/5305
dc.language.isoen_USen_US
dc.publisherACS Publicationsen_US
dc.publisher.departmentDepartment of Chemistry and Biochemistryen_US
dc.publisher.facultyArts and Scienceen_US
dc.publisher.institutionNational University of Singaporeen_US
dc.publisher.institutionUniversity of Lethbridgeen_US
dc.publisher.institutionNanyang Technological Universityen_US
dc.publisher.urlhttps://doi.org/10.1021/ic702128f
dc.subjectDithiadiazolylen_US
dc.subjectOrganometallic radicalen_US
dc.subjectC,N,S-heterocyclic radicalsen_US
dc.subjectCyclopentadienyl chromiumen_US
dc.subjectπ-complexes of C,N,S-heterocyclic ringsen_US
dc.subjectX-ray structuralen_US
dc.subjectCVen_US
dc.subjectEPRen_US
dc.subjectComputational studiesen_US
dc.titleCoupling of CpCr(CO)3 and heterocyclic dithiadiazolyl radicals: synthetic, X-ray diffraction, dynamic NMR, EPR, CV and DFT studiesen_US
dc.typeArticleen_US
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