SCF MO CI Studies of Contact Nuclear Spin–Spin Coupling. I Pi‐Electron Coupling between Protons

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Abstract
A theoretical study of π‐electron coupling between protons is presented in terms of the nuclear spin–spin coupling formalism which uses the generalized product approximation with intergroup configuration interaction. Calculations are performed for several unsaturated and aromatic hydrocarbons in which the π‐electron systems are described by self‐consistent‐field molecular‐orbital (SCF MO) wavefunctions in the variable‐β modification of the Pariser–Parr–Pople method. Coupling constant results are found to be quite sensitive to the inclusion of configuration interaction (CI) in the triplet manifold of the π‐electron system. Calculated values are compared with the experimental results.