Table 2.
Calculated chemical parameters of the title compound at B3LYP/6-311++G(d,p) level.
| Basis Set | B3LYP/6-311G++(d,p) |
|---|---|
| ETOTAL(Hartree) | -1722.7301 |
| EHOMO(eV) | -5.9492 |
| ELUMO (eV) | -1.0697 |
| aΔEGap (eV) | 4.8795 |
| I (eV) | 5.9492 |
| A (eV) | 1.0697 |
| μ(Debye) | 7.4052 |
| η(eV) | 2.4398 |
| χ(eV) | 3.5095 |
| σ(eV) | 0.4099 |
| μp(eV) | -3.5095 |
| ω | 15.0245 |
ETOTAL: Total energy
EHOMO and ELUMO: Energy values of HOMO and LUMO
µ: Total molecular dipole moments,
I: Ionization potential,
A: Electron affinity,
η: Absolute hardness, (I-A)/2,
χ: Electronegativity, (I+A)/2,
σ: Softness, 1/η,
μp:Chemical potential, -(I+A)/2
ω: Electrophilicity, μp2/2η.
a
ΔΕGap= (ELUMO – EHOMO): gap of energy,