0000000001306273
AUTHOR
R. Broussier
Chlorodicyclopentadienyloxoniobium(V) complexes revisited: The origin of the asymmetry in the 1H- and 13C-NMR spectra, X-ray crystal structures and ab initio/HF and DFT/B3LYP calculations
Abstract 1H- and 13C-NMR spectra of chlorodicyclopentadienyloxoniobium(V) complex I and its four 1,1′-dialkyl substituted derivatives II–V have been recorded and assigned based on DQF 1H,1H-COSY and PFG 1H,13C-HMQC and HMBC experiments. Non-equivalences of all cyclopentadienyl protons and carbons in II–V (as reflected by their different 1H- and 13C-NMR chemical shifts) are explained by synchronous and out-of-phase rotations of the substituted cyclopentadienyl rings. A non-equivalence of the methyls in III (1,1′-di-isopropyl) is explained by a detailed inspection of the rotamers of the isopropyl groups. The X-ray structural data show that III and IV (1-methyl-1′-tert-butyl) crystallize in th…
CCDC 163669: Experimental Crystal Structure Determination
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CCDC 228540: Experimental Crystal Structure Determination
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CCDC 117663: Experimental Crystal Structure Determination
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CCDC 142833: Experimental Crystal Structure Determination
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CCDC 163670: Experimental Crystal Structure Determination
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CCDC 141156: Experimental Crystal Structure Determination
Related Article: E.Kolehmainen, K.Laihia, M.Nissinen, J.Linnanto, A.Perjessy, B.Gautheron, R.Broussier|2000|J.Organomet.Chem.|613|7|doi:10.1016/S0022-328X(00)00467-8
CCDC 117664: Experimental Crystal Structure Determination
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CCDC 117662: Experimental Crystal Structure Determination
Related Article: R.Broussier, E.Bentabet, P.Mellet, O.Blacque, P.Boyer, M.M.Kubicki, B.Gautheron|2000|J.Organomet.Chem.|598|365|doi:10.1016/S0022-328X(99)00736-6
CCDC 141155: Experimental Crystal Structure Determination
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CCDC 150996: Experimental Crystal Structure Determination
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CCDC 117661: Experimental Crystal Structure Determination
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CCDC 142834: Experimental Crystal Structure Determination
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