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Dirac vector model and variational treatments of proton spin-spin coupling across three bonds

Author: Chandra P.   Narasimhan P.T.  

Publisher: Taylor & Francis Ltd

ISSN: 1362-3028

Source: Molecular Physics, Vol.24, Iss.3, 1972-09, pp. : 529-541

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Abstract

The Dirac vector model and variational treatments have been used to study the angular dependence of proton spin couplings across three bonds in fragments of the type H-X-Y-H (X, Y = C, N, O). These couplings can be expressed by means of the relation J (φ) = A + B cos φ + C cos 2 φ, where φ is the dihedral angle and A, B and C are constants. It is seen that the behaviour of various fragments towards substituents can be qualitatively predicted by looking at the sign of the constant B .