Study of Thermodynamic and Structure of Cu(II) 1,2,4 H-Triazole Complex using The ab Initio Method

The complex of Cu(II) 1,2,4 H-triazole is one complex compound having a polymeric structure. The objective of this study determines the difference in energy formation and structure data of Cu(II) 1,2,4 H-triazole complex. The computational study used the Hartree-Fock method and the basis set 3-21G and 6-31G(d). The complex was studied of [Cu2(Htrz)4(trz)2]2+ and [Cu2(Htrz)6]4+. The result of a computational study with function/ basis set UHF/ 6-31G(d) shows the distance between Cu(II) ions for complexes with deprotonated ligands of 3,433Ǻ, while complexes with undeprotonated ligands are 3,551Ǻ. Bond length of Cu-N in the complex with deprotonated ligands are 1.953Ǻ - 2.167Ǻ, whereas for the complex with undeprotonated ligands are 2,063Ǻ - 2,123Ǻ. The difference of energy from a computational study using the function/ basis set UHF/ 6-31G(d) for the [Cu2(Htrz)4(trz)2]2+ complex is -3693.43 KJ/ Mol and the [Cu2(Htrz)6]4+ complex is -1666.01 KJ/ Mol.