Table 1 Band-gap energies for the alkaloids investigated in this work
From: Molecular modeling of major tobacco alkaloids in mainstream cigarette smoke
Compound | HOMO (eV) | LUMO (eV) | ΔH = ELUMO−EHOMO (eV) |
|---|---|---|---|
Nicotine | −5.974 | −0.482 | 5.492 |
β-nicotyrine | −5.837 | −1.026 | 4.811 |
3,5-dimethyl-1-phenylpyrazole | −6.213 | −0.156 | 6.057 |