Calculation of substituent effects on the spin distribution in radicals formed by electron-loss from phenols and from alkyl aryl ethers

Abstract

Using the McLachlan S.C.F. method, the spin distributions in some phenoxyl radicals, phenol radical cations, and some alkyl aryl ether radical cations were calculated using a full set of basis π-electron orbitals. This made it possible to estimate the aliphatic proton splittings directly, also to explain trends in spin distribution caused by electron withdrawing groups, such as carbonyl.