Table 3 Quantum and reactivity parameters of pefloxacin and its copper(II) complexes
Parameter | HPf | [Cu(Pf)2(H2O)2].3H2O | [Cu(HPf)(bipy)(NO3)]NO3.2H2O | [Cu(HPf)(phen)(NO3)]NO3.2H2O |
|---|---|---|---|---|
E (a.u.) | − 1149.483 | − 2646.856 | − 2121.100 | − 2197.291758 |
D (debye) | 13.613 | 6.990 | 10.019 | 9.941 |
EHOMO (ev) | − 8.136 | − 7.980 | − 7.489 | − 7.435 |
ELUMO (ev) | − 2.279 | − 3.870 | − 3.945 | − 3.646 |
ΔE (ev) | 5.857 | 4.110 | 3.544 | 3.789 |
I (ev) | 8.136 | 7.980 | 7.489 | 7.435 |
A (ev) | 2.27 | 3.870 | 3.945 | 3.646 |
η (ev) | 2.929 | 2.055 | 1.772 | 1.894 |
µ (ev) | − 5.203 | − 5.925 | − 5.717 | − 5.540 |
S (ev) | 0.171 | 0.243 | 0.282 | 0.264 |
χ (ev) | 5.203 | 5.925 | 5.717 | 5.540 |
ω (ev) | 4.461 | 8.542 | 9.222 | 8.100 |