Please use this identifier to cite or link to this item: https://doi.org/10.1021/ic702128f
Title: Coupling of CpCr(CO)3 and heterocyclic dithiadiazolyl radicals. Synthetic, X-ray diffraction, dynamic NMR, EPR, CV, and DFT studies
Authors: Hiu, F.L. 
Ang, P.C.Y.
Ng, V.W.L.
Seah, L.K. 
Lai, Y.G. 
Borisov, A.S.
Hazendonk, P.
Roemmele, T.L.
Boeré, R.T.
Webster, R.D.
Issue Date: 21-Jan-2008
Source: Hiu, F.L., Ang, P.C.Y., Ng, V.W.L., Seah, L.K., Lai, Y.G., Borisov, A.S., Hazendonk, P., Roemmele, T.L., Boeré, R.T., Webster, R.D. (2008-01-21). 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. ScholarBank@NUS Repository. https://doi.org/10.1021/ic702128f
Abstract: The reaction of the 1,2,3,5-dithiadiazolyls (4-R-C6H 4CN2S2)2 (R = Me, 2a; Cl, 2b; OMe, 2c; and CF3, 2d) and (3-NC-5-tBu-C6H 3CN2S2)2 (2e) with [CpCr(CO) 3]2 (Cp = η5-C5H5) (1) at ambient temperature respectively yielded the complexes CpCr(CO) 2(η2-S2N2CC6H 4R) (R = 4-Me, 3a; 4-Cl, 3b; 4-OMe, 3c; and 4-CF3, 3d) and CpCr(CO)2-(η2-S2N2CC 6H3-S-(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-C6H4-CN2S2Cl (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)2S 2N2CH] and comparisons are made with the reported CpCr(CO)2(π-allyl) complexes. © 2008 American Chemical Society.
Source Title: Inorganic Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/93404
ISSN: 00201669
DOI: 10.1021/ic702128f
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