Studies on the vibrational frequencies and intensities of primary alkyl radicals, CH₃(CH₂)_nCH₂^•, for n = 1-6

Abstract

Extensive ab initio calculations for the vibrational frequencies and infrared intensities are reported for the optimized geometries of some primary alkyl radicals, CH3(CH2)nCH2•, for n = 1-6. These are compared with experimental infrared spectra for the authentic radicals for n = 1-3. The theoretical calculations together with experimental data are used to assign the characteristic absorption bands of the experimental vibrational spectra. © 1996 American Chemical Society.