| 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 |
