SCF calculation of the spin density distributions in some nitrile radical anions

Conclusions

It is seen from a comparison of our results, assuming that the new assignments we have made are correct, that the parameter set chosen, namely the one which gives a reasonable description of the electronic spectrum of benzonitrile, also gives a good description of the spin density distributions in a number of nitrile anions; of course, it is necessary to assume one of the relatively simple correlations between experimental and calculated results, and this is the real problem at present. It is also seen that the other assumption, namely the neglect of the inplane system is a perfectly valid approximation, in this case: in any case, any interactions between the two planes would be of the exchange type, and so would presumably be an order of magnitude less than the other interactions considered.