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