Asep Wahyu Nugraha, Ani Sutiani, Djulia Onggo, Muhamad A Martoprawiro
The purpose of this study was determined the structure data and the magnitude of ΔE, ΔH, ΔS, and ΔG in the [Fe2(Htrz)6(trz)3]Cl, the [Fe4(Htrz)10(trz)5]Cl3, and the [Fe6(Htrz)14(trz)7]Cl5 complexes in the low spin state and the high spin state. The computational chemistry calculations using the function/basis set UHF/6-31G(d). The computational chemistry using molecular structure modeling with two, four, and six Fe(II) ions. The results of this study showed that the structure of complex compounds in the low spin state was similar to the high spin state. The distance data between Fe(II) ions in the [Fe2(Htrz)6(trz)3]Cl complex at the low spin state was 3.851A, while the high spin state was 4.019A, the Fe4(Htrz)10(trz)5]Cl3complex at the low spin state was 3.819A-3.825A, while the high spin state was 3.995A-4.044A, and the [Fe6(Htrz)14(trz)7]Cl5 complex at the low spin state was 3.801A-3.822A, while the high spin state was 3.949A-3.992A. The thermodynamic quantities of ΔE, ΔH, ΔG, and ΔS in the [Fe2(Htrz)6(trz)3]Cl complex were -613.595kJ/mol, - 613.595kJ/mol, -662.855kJ/mol, and 0.165kJ/mol.K, respectively; the Fe4(Htrz)10(trz)5Cl3complex were 1164.916kJ/mol, -1164.916 kJ/mol, -1224.851kJ/mol, and 0.201kJ/mol.K, respectively; and the [Fe6(Htrz)14(trz)7]Cl5complexes were 109060.629kJ/mol, 109060.629 kJ/mol, 108926.728kJ/mol, and 0.447kJ/mol.K, respectively. © 2022 American Institute of Physics Inc.. All rights reserved.
Physical Chemistry Division Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Jalan Willem Iskandar v Medan Estate Medan, 20222, Indonesia; Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Ganesha 10 Bandung, 40132, Indonesia
