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 For explanation of acronym SOS-DFPT-IGLO see Section 4. 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 Acronym HF stands here for computations at the Hartree–Fock level, acronym MP2 for computations including correlation using second-order Møller–Plesset correction, acronym DFT for computations using Density Functional Theory. 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.
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