Table 1. HOMO/LUMO Energies, Electronegativities (χ), Hardnesses (η), Softness (S), and Electrophilicity Index (ω) of the Monoterpene Species Obtained at the B3LYP 6-311+g(d,p) Level of Calculationsa.
| EHOMO | ELUMO | ΔELUMO–HOMO | χ | μ | η | S | ω | |
|---|---|---|---|---|---|---|---|---|
| limonene | –6.448 | –0.055 | 6.393 | 3.252 | –3.252 | 3.196 | 0.313 | 1.654 |
| α-pinene | –6.209 | 0.017 | 6.226 | 3.096 | –3.096 | 3.113 | 0.321 | 1.540 |
| β-pinene | –6.529 | 0.005 | 6.534 | 3.262 | –3.262 | 3.267 | 0.306 | 1.628 |
| camphene | –6.653 | –0.007 | 6.646 | 3.330 | –3.330 | 3.323 | 0.301 | 1.669 |
| sabinene | –6.309 | –0.063 | 6.246 | 3.186 | –3.186 | 3.123 | 0.320 | 1.625 |
a
Values are in eV.