Table 6 The global chemical reactivity descriptors for the ruthenium complexes.
From: Structural and biomedical investigations of novel ruthenium schiff base complexes
Reactivity descriptor | RuL1 | RuL2 | RuL3 |
|---|---|---|---|
Total energy (au) | −1917.40 | −1133.26 | −1098.23 |
DM (Debye) | 9.37 | 11.26 | 5.32 |
HOMO (eV) | −5.93 | −5.55 | −5.51 |
LUMO (eV) | −4.21 | −2.75 | −2.23 |
ΔE (eV) | 1.72 | 2.80 | 3.29 |
Χ (eV) | 5.07 | 4.15 | 3.87 |
V (eV) | −5.07 | −4.15 | −3.87 |
EA (eV) | 4.21 | 2.75 | 2.23 |
IP (eV) | 5.93 | 5.55 | 5.51 |
η (eV) | 0.86 | 1.40 | 1.64 |
S (eV) | 0.43 | 0.70 | 0.82 |
ω (eV) | 14.96 | 6.14 | 4.56 |
