Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations Part 1. Simple methyl derivatives

Abstract

It has been found that the differences between adiabatic ionization energies (IEs) of methyl derivatives, ΔIE(CH 3X/C(CH 3 m X), are linearly correlated with l/ n 2, where n is the principal quantum number of the valence electron of the atom X; X represents the univalent atoms, H, Cl, Br and I; and m is the degree of methyl substitution and equals 1, 2 or 3. The heats of formation of methylated cations, C(CH 3) m- m X +, have been estimated. The IEs of alkyl fluorides and the heats of formation of the fluoride cations, C(CH 3) m H 3- m F +, have also been discussed.