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- W2029401680 abstract "The 19F screening constants and their anisotropies have been calculated for 50 fluorine molecular environments. The calculations have been performed within a framework in which gauge-dependent atomic orbitals are used in the molecular orbital description. Calculations employing both INDO and CNDO/S standard parameterizations are reported. The molecules considered include simple binary fluorides and fluorocarbons. Both sets of calculations provide reasonable accounts of the 19F screening data for the binary fluorides. The presence of electric field effects in the aliphatic fluorocarbons are not accounted for by the present calculations. In the conjugated fluorocarbons the gross 19F chemical shift trend is reproduced except for ortho fluorines where electric field contributions are significant. The most highly screened component of σ is calculated to lie along the CF bond of various fluorobenzenes but perpendicular to the plane of 4,4′-difluorobiphenyl, in agreement with experiment." @default.
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- W2029401680 date "1977-12-01" @default.
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- W2029401680 title "Calculation of some fluorine nuclear screening constants" @default.
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- W2029401680 doi "https://doi.org/10.1002/mrc.1270100118" @default.
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