Asep Wahyu Nugraha, Ani Sutiani, Djulia Onggo, Muhamad Abdulkadir Martoprawiro
The aim of this study was to decide the effect of the BF4- anion and Cl anion on the properties of the 1,2,4 H-triazole Fe(II) complex and find the magnitude of ΔH, ΔS, and ΔG of the [Fe2(Htrz)6(trz)3]BF4, [Fe4(Htrz)10(trz)5](BF4)3, [Fe2(Htrz)6(trz)3]Cl, and [Fe4(Htrz)10(trz)5]Cl3 complexes. Determine of these thermodynamic functions uses computational chemistry calculations. The computational chemistry using the hybrid function/ basis set B3LYP/6-31G(d). The Fe(II) 1,2,4 H-triazole complex has a polymeric structure, so computational calculations use a molecular modeling with two and four Fe(II) ions. The model of the complex with two Fe(II) ions were [Fe2(Htrz)6(trz)3]BF4 and [Fe2(Htrz)6(trz)3]Cl complexes, while the model of the complex with four Fe(II) ions were [Fe4(Htrz)10(trz)5](BF4)3 and [Fe4(Htrz)10(trz)5]Cl3 complexes. The results of this study show that the thermodynamic quantities of ΔH, ΔS, and ΔG of the [Fe2(Htrz)6(trz)3]BF4 complex were -33.633kJ/mole, 0.160kJ/mole.K, and -81.477kJ/mole; the [Fe4(Htrz)10(trz)5](BF4)3 complex were -21.429kJ/mole, 0.277kJ/mole.K, and -103.891kJ/mole; the [Fe2(Htrz)6(trz)3]Cl complex were - 48.782kJ/mole, 0.158kJ/mole.K, and -95.873kJ/mole; and the [Fe4(Htrz)10(trz)5]Cl3 complex were -51.426kJ/mole, 0.279kJ/mole.K, and -134.578kJ/mole. The values of ΔH and ΔG in the 1,2,4 H-triazole Fe(II) complex with the BF4 anion were greater than the 1,2,4 H-triazole Fe(II) complex with the Cl- anion, while the ΔS values were not much different. © 2023 Author(s).
Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Medan, Indonesia; Chemistry Department, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia
