Electron paramagnetic resonance and INDO-MO studies of 2-methylbutane, 3-methylpentane and 3-methylhexane cations produced in several halocarbon matrices γ-irradiated at 77 K

Abstract

The EPR results of the selectively deuteriated solute cations 2-methylbutane, 3-methylpentane and 3-methylhexane (2MB⁺, 3MP⁺ and 3MHX⁺) produced in halocarbon matrices (perfluoro-2-methylpentane, CFCl₃, CF₂ClCFCl₂, CF₂BrCF₂Br and CF₂BrCFBrCl) have been studied by means of INDO-MO calculations. The structures of the cations were found to depend on the matrix. The INDO method has shown that the structural changes can be reasonably interpreted on the basis of the structures of 2MB⁺.