Molecular Orbital Treatment of Nitric Oxide Radicals. II. ESR Spectra of Aliphatic Nitric Oxide Radicals

摘要: Quantitative discussions of the ESR spectra aliphatic nitric oxide radicals have been undertaken on basis molecular orbitals all-valence-electrons, which were evaluated by approximate SCF method with CNDO/2 approximation. The spin density methyl proton in dimethyl radical is proportional to cos2θ, where θ angle between nitrogen 2pz orbital and plane containing C–N G–H bonds; small hyperfine splitting constants β-protons appearing some substituted are understood as resulting from sterically-restricted conformations groups. deviation g factor free comes large densities localized oxygen atoms, excitation energy, nonbonding odd π-orbital. electronic structures factors other compared those oxid...