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- W2094311105 abstract "Non-empirical calculations of the Fermi contact contribution to the geminal coupling constant 2 J (X,X) in CH 2 X 2 are reported for XH, CH 3 and F as a function of the valence angle. The angular dependence of 2 J (H,H) is entirely determined by the hybridization of the central carbon atom so that 2 J (H,H) increases approximately linearly with the HCH angle. 2 J (C,C) on the other hand is nearly independent of the valence angle, and the Fermi contact contribution to 2 J (F,F) decreases rapidly with increasing FCF angle. This is due to the fact that for nuclei other than H there are, in addition to hybridization effects, positive contributions from vicinal and nonbonded interactions which are of greater importance for F,F than for C,C couplings." @default.
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- W2094311105 date "1988-08-01" @default.
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- W2094311105 title "Hybridization and valence angle dependence of geminal NMR coupling constants" @default.
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- W2094311105 doi "https://doi.org/10.1016/0166-1280(88)80254-9" @default.
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