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- W1489406098 abstract "Abstract 19 F NMR chemical shielding constants in ( E )-1,2-difluoroethenyllithium ( 1 ) and trifluoroethenyllithium ( 2 ) have been calculated by the SOS-DFPT-IGLO 1 method and employed for an assignment of individual signals in experimental 19 F NMR spectra of polyfluoro-1-lithioethenes. The role of solvation on equilibrium geometries and consequently on the shielding constants is discussed. In comparison to HF 2 or MP2 methods, DFT calculated absolute shielding values for fluoroalkenes differ from the experimental values by an opposite offset error. All methods gave acceptable relative shielding values." @default.
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- W1489406098 date "2002-08-01" @default.
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- W1489406098 title "Calculations of NMR shieldings in polyfluoro-1-lithioethenes" @default.
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- W1489406098 doi "https://doi.org/10.1016/s0022-1139(02)00120-3" @default.
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