Study of Thermodynamics and Complex Structures on Spin Transitions of [Fe2(Htrz)6(trz)3]Cl and [Fe4(Htrz)10(trz)5]Cl3 Complexes Using The Density Functional Theory Method

Nugraha, Asep Wahyu and Jahro, Iis Siti and Onggo, Djulia and Martoprawiro, Muhamad A. (2020) Study of Thermodynamics and Complex Structures on Spin Transitions of [Fe2(Htrz)6(trz)3]Cl and [Fe4(Htrz)10(trz)5]Cl3 Complexes Using The Density Functional Theory Method. In: The 6th Annual International Seminar on Trends in Science and Science Education, 16-17 October 2019, North Sumatera Province, Indonesia.

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Abstract

The complex of iron(II) 1,2,4 H-triazole chloride is a complexthathas spin transition characteristics. Thermodynamic studies and determination of changes in complex structured data have been carried out onthe[Fe2(Htrz)6(trz)3]Cl and [Fe4(Htrz)10(trz)5]Cl3complexeswith the DFT method. The iron(II) 1,2,4 H-triazole chloride complex has a polymeric structure, so in this study used a model with 2 and 4 Fe(II) ions. The computational chemistry study using a hybrid functional/basis set B3LYP/6-31G(d). The results obtained show the distance between the Fe(II) ions, the bond length of Fe-N, and the distance between the Fe(II) ions with Cl-in the [Fe2(Htrz)6(trz)3]Cl complex at low spin states respectively 3.717Å, 1.990Å-2.049Å, and 6.829Å, while in the high spin state respectively 3.932Å, 2.130Å-2.360Å and 7,050Å. The distance between the Fe(II) ions, the bond length of Fe-N, and the distance between the Fe(II) ions with Cl-in the [Fe4(Htrz)10(trz)5]Cl3complex at low spin states respectively 3.661Å-3.681Å, 1.960Å-2.089Å and 5.037Å, while in the high spin state respectively 3.911Å-3.946Å, 2.092Å-2.367Å and 5.280Å. Thermodynamic data in [Fe2(Htrz)6(trz)3]Cl complex is∆E=-24.38989kJ/Mol,∆H=-24.3909kJ/Mol,∆G=-47.9364kJ/mol, and ∆S=0.0789kJ/Mol. Thermodynamic data of [Fe4(Htrz)10(trz)5]Cl3complex is∆E=-12.8564kJ/Mol,∆H=-12.8564kJ/Mol, ∆G=-33.6445kJ/Mol, and ∆S=0.0697kJ/Mol.The structureand thermodynamic data are compatible with experimental measurement data in the laboratory.

Item Type: Conference or Workshop Item (Paper)
Keywords: thermodynamic data, complex structures, spin transitions, [Fe2(Htrz)6(trz)3]Cl, [Fe4(Htrz)10(trz)5]Cl3, and DFT.
Subjects: Q Science > QC Physics > QC310 Thermodynamics
Divisions: Fakultas Matematika dan Ilmu Pengetahuan Alam
Depositing User: Cut Lidya Mutia
Date Deposited: 29 Mar 2022 03:03
Last Modified: 18 Apr 2022 03:04
URI: https://digilib.unimed.ac.id/id/eprint/45751

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