Table 5 Computed physical parameters for synthesized cellulosic heterocycles.
Physical parameters | MDAC(2) | MDAU(4) | MDAP(5) |
|---|---|---|---|
ET (au) | − 685.498 | − 1363.21738 | − 1434.5892 |
EHOMO(eV) | − 5.81811 | − 6.145739 | − 3.06756 |
ELUMO (eV) | − 1.84549 | − 2.75544 | − 2.10808 |
ΔE (ev) | 3.97262 | 3.39029 | 0.95948 |
µ (Debye) | 2.9272 | 12.1785 | 2.5425 |
χ (eV) | 3.832 | 4.451 | 2.588 |
η (eV) | 1.986 | 1.695 | 0.480 |
σ (eV) | 0.503 | 0.590 | 2.084 |
Pi (eV) | − 3.832 | − 4.451 | − 2.588 |
S (eV) | 0.252 | 0.295 | 1.042 |
ω (eV) | 3.696 | 5.842 | 6.980 |
ΔN max | 1.9295065 | 2.62595 | 5.3916666 |
