Elucidating heteroatom influence on homonuclear 4J(H,H) coupling constants by DFT/NMR approach

We report the structural dependency of long range scalar J‐coupling constant across four bonds as function of the dihedral angles Φ1 and Φ3. The calculated homonuclear coupling constants 4J(H,H), obtained at a density functional theory level, were measured between C(1)─X(2) and X(2)─C(3) bonds in three‐term models, where C, N, O, and S were systematically used as the second atom of the alkyl structures (1‐4).

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