Table II. Calculated quantum mechanical parameters of HOMO energy (EHOMO), LUMO energy (ELUMO), hardness (η), softness (σ, 1/η), electronegativity (χ) and electrophilicity (ω) for acrylates and methacrylates, α,β-unsaturated carbonyl compounds and their 13C-NMR chemical shifts of β carbon (δCβ).

aTaken from Ref. (11, 13, 37). Parameters see Eqs 1-4.