TABLE 3.
Calculated EHOMO, ELUMO, energy band gap (EL–EH), chemical potential (μ), electro negativity (χ), global hardness (η), global softness (S), global electrophilicity index (ω), and maximum extent of charge transfer (ΔNmax) at 298.15 K for nicotinamide (NIC), oxalic acid (OXA), and NIC–OXA salt using B3LYP/6-311++G(d,p).
| Molecule | EH (eV) | EL (eV) | EL–EH (eV) | χ (eV) | μ (eV) | η (eV) | S (eV) | ω (eV) | ΔNmax |
|---|---|---|---|---|---|---|---|---|---|
| NIC | −7.3414 | −1.8058 | 5.5356 | 4.5736 | −4.5736 | 2.7678 | 0.1806 | 3.7788 | 1.6524 |
| OXA | −8.1669 | −2.5002 | 5.6667 | 5.3335 | −5.3335 | 2.8333 | 0.1765 | 5.0200 | 1.8824 |
| NIC–OXA salt | −7.1307 | −1.9861 | 5.1446 | 4.5584 | −4.5584 | 2.5723 | 0.1944 | 4.0390 | 1.7721 |
Note. NIC, nicotinamide; OXA, oxalic acid.