Ab initio UHF calculations.—Part 5.–HBO–, HCO, HCN–and hyperconjugation in H2CN

Abstract

The hyperfine coupling constants for H2CN, HBO–, HCO, and HCN– have been calculated using a minimal basis set of SCF atomic orbitals by the ab initio UHF method after annihilation of the contaminating quartet spin state. The wave functions are discussed with reference to the concept of hyper-conjugation. It is concluded that the delocalization of the unpaired electron in all the radicals studied has an identical origin.