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• W2320782510 endingPage "18317" @default.
• W2320782510 startingPage "18301" @default.
• W2320782510 abstract "91Zr (I = 5/2) solid-state NMR (SSNMR) spectra of the zirconocene compounds, Cp2ZrCl2, Cp*2ZrCl2 (1), Cp2ZrBr2 (2), (Me3SiC5H4)2ZrBr2 (3), O(Me2SiC5H4)2ZrBr2 (4), (1,3-C5H3)(SiMe2OSiMe2)2(1,3-C5H3)ZrBr2 (5), Ind2ZrCl2 (6), Cp2ZrMeCl (7), Cp2ZrMe2 (8), and [Cp2ZrMe][MeB(C6F5)3] (9) have been acquired. Static 91Zr SSNMR spectra have been acquired for all complexes at magnetic fields of 9.4 and 21.1 T. Cp2ZrCl2 and complexes 1 to 5 possess relatively narrow central transition powder patterns which allows for magic-angle spinning (MAS) 91Zr solid-state NMR spectra to be acquired at a moderate field strength of 9.4 T. Complexes 6 to 9 possess ultrawideline central transition SSNMR spectra necessitating piece-wise acquisition techniques. From the static and MAS 91Zr SSNMR spectra, it is possible to measure 91Zr electric field gradient (EFG) and chemical shift (CS) tensor parameters, as well as the Euler angles which describe their relative orientation. Basis sets and methods for the accurate quantum chemical calculation of 91Zr EFG and CS tensors have been identified. The origin of the observed EFG and CS tensor parameters are further investigated by visualization of the EFG and CS tensor orientations within the molecular frames. Correlations between the observed and calculated NMR tensor parameters and molecular symmetry and structure are made. All of these observations suggest that 91Zr SSNMR spectroscopy can be utilized to probe the molecular structure of a variety of homogeneous and heterogeneous olefin polymerization catalysts." @default.
• W2320782510 created "2016-06-24" @default.
• W2320782510 creator A5057007265 @default.
• W2320782510 creator A5061742754 @default.
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• W2320782510 creator A5066908956 @default.
• W2320782510 creator A5067452976 @default.
• W2320782510 creator A5073090269 @default.
• W2320782510 creator A5075677636 @default.
• W2320782510 date "2010-12-03" @default.
• W2320782510 modified "2023-10-17" @default.
• W2320782510 title "Solid-State ⁹¹Zr NMR Spectroscopy Studies of Zirconocene Olefin Polymerization Catalyst Precursors" @default.
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