Table 2: Some of energetic properties of tricine and its complexes calculated by DMOL3 using DFT method.
No. | Compound | HOMO (eV) | LUMO (eV) | Binding energy (kcal/mol) | Total energy (kcal/mol) | Kinetic energy (kcal/mol) |
1 | L1; C6H13NO5 | −5.180 | −0.678 | −2483.726 | −4.189×105 | −3366.87 |
2 | [Co(L1-H)2]·0.5H2O | −5.503 | −5.195 | −4627.657 | −9.404×105 | −6798.1629 |
3 | [Co(L1)2Cl2]·2.5H2O | −5.723 | −5.150 | −4850.727 | −1.518×106 | −6809.495 |
4 | [Cu(L1)2]Cl2·3H2O | −5.278 | −4.958 | −4485.746 | −9.751×105 | −8412.7703 |
5 | [Ni(L1)2Cl2(H2O)2]·H2O | −5.433 | −5.328 | −4846.830 | −1.5353×106 | −6758.1278 |
6 | [Ni(L1-H)2(H2O)2] | −5.561 | −4.809 | −4617.265 | −9.578×105 | −6922.5730 |
7 | [Cd(L1)2(Ac)2]·H2O | −5.367 | −1.942 | −6209.948 | −1.179×106 | −7897.8359 |