Table 2.

Calculated in terms of the FMO theory quantum mechanical parameters for electrophilic unsaturated carbonyls.

Electrophile	ELUMO, eV	EHOMO, eV	η, eV	μ (eV)	σ, eV−1	ω, eV
DODE	−3.27	−7.54	2.135	−5.405	0.468	6.84
ONE	−3.24	−7.46	2.11	−5.35	0.474	6.78
Acrolein	−2.24	−7.42	2.59	−4.83	0.386	4.50
HNE (Cis)	−2.219	−7.241	2.51	−4.73	0.398	4.46
MDA[1]	−2.08	−7.56	2.74	−4.82	0.365	4.24
HHE	−2.057	−7.26	2.60	−4.659	0.385	4.17
HNE (trans)	−2.04	−7.248	2.60	−4.644	0.384	4.15
Crotonaldehyde	−1.91	−7.18	2.635	−4.545	0.380	3.92
MDA[2]	−1.80	−6.97	2.585	−4.39	0.387	3.73