Table 6. Molecular Parameters of the MATY Ligand and Its Complexes.
| computed
values |
||||
|---|---|---|---|---|
| compounds | MATYFe | MATYPd | MATYCu | MATY |
| total energy (Ha) | –1580.591392 | –2416.144023 | –2204.070170 | –2642.515338 |
| sum of atomic energies (Ha) | –1572.1156181 | –2403.6396360 | –2192.2986133 | –2630.9706630 |
| kinetic energy (Ha) | –10.7121247 | –18.0085026 | –17.2035576 | –20.4028446 |
| electrostatic energy (Ha) | –3.9931612 | –2.9883189 | –2.4260780 | 0.5258222 |
| exchange-correlation energy (Ha) | 3.6028155 | 4.8463313 | 4.5024046 | 4.7095150 |
| spin polarization energy (Ha) | 2.6266963 | 3.6461037 | 3.3556744 | 3.6228328 |
| binding energy (Ha) | –8.4757741 | –11.6576227 | –11.3715566 | –11.5446746 |
| dipole moment (Debye) | 5.4926 | 4.4641 | 6.4713 | 16.6801 |