Substituent E(LUMO-HOMO) μ(eV) ƞ(eV) ω (eV)
(R2)   /eV        
    NED IED      
EW            
             
-F   15.1 1.9 -8.5 1.0 35.0
-Br   13.1 2.0 -8.5 1.0 35.8
-NC-   13.8 1.9 -8.5 0.9 34.7
-Cl   12.6 2.1 -8.4 1.0 37.0
-NO2 - 14.1 1.8 -8.5 0.9 33.8
ED            
           
Methyl 6.1 9.8 -5.9 -3.1 -5.8
Ethyl 6.1 9.9 -5.9 -3.0 -5.8
Propyl 6.1 9.9 -5.9 -3.0 -5.8
Benzyl 6.0 9.0 -5.9 -3.0 -5.8
NED: Normal Electron Demand, IED: Inverse Electron Demand, μ: Chemical Potential,
ƞ: Chemical Hardness, ω: Global Electrophilicity Index
Table 4: Comparison of HOMO-LUMO energy gap and global and local properties of
the adducts with electron-withdrawing (EW) and electron-donating (ED) substituents