Table 8. Calculated Polarizabilitya (α) and Global Reactivity Descriptorsb by B3LYP/6-31+G(d,p) Basis Set at DFT Level of Theory.
| compound | α | I | A | χ | μ | η | S | ω |
|---|---|---|---|---|---|---|---|---|
| trans-AzoFL | 430.03 | 5.72 | 2.51 | 4.12 | –4.12 | 1.61 | 0.62 | 5.26 |
| cis-AzoFL | 365.23 | 5.61 | 2.33 | 3.97 | –3.97 | 1.64 | 0.61 | 4.80 |
| trans-DFDZ | 21.12 | 10.30 | 3.15 | 6.73 | –6.73 | 3.58 | 0.28 | 6.33 |
| cis-DFDZ | 20.69 | 10.77 | 2.93 | 6.85 | –6.85 | 3.92 | 0.26 | 5.98 |
| trans-DZ | 16.34 | 6.96 | 1.99 | 4.48 | –4.48 | 2.49 | 0.40 | 4.03 |
| cis-DZ | 16.72 | 7.07 | 2.06 | 4.57 | –4.57 | 2.51 | 0.40 | 4.16 |
| FL | 152.05 | 6.04 | 1.12 | 3.58 | –3.58 | 2.46 | 0.41 | 2.62 |
a
Polarizability, α in a.u.
b
I, ionization potential; A, electron affinity; χ, electronegativity; μ, chemical potential; η, chemical hardness; S, chemical softness and ω, electrophilicity index in eV.