Abstract
An equation, obtained by iterative fitting of experimental data in some 1,3-diheterocyclic, monocyclic and alicyclic compounds, is proposed. This enables prediction of 2 J(XCH 2Y) as depending on three main contributions: the Pauling electronegativities of X and Y, the bond distances CX and CY and the mutual orientation of the free orbitals and σ(CH) bonds. For the reading of the quantitative contribution to 2 J by the latter phenomenon (p-σ “parallelity effect”) a monogram is presented allowing prediction of the geminal coupling values and conformational discussions in (X,Y-dihetero) cyclic compounds with X and/or Y = S, O, Se, C.
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