[vc_empty_space][vc_empty_space]
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 A.W.a, Jahro I.S.a, Onggo D.b, Martoprawiro M.A.b
a Physical Chemistry Division, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Medan Estate, Medan, 20222, Indonesia
b Inorganic and Physical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, 40132, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© Published under licence by IOP Publishing Ltd.The complex of iron(II) 1,2,4 H-triazole chloride is a complex that has spin transition characteristics. Thermodynamic studies and determination of changes in complex structured data have been carried out on the [Fe2(Htrz)6(trz)3]Cl and [Fe4(Htrz)10(trz)5]Cl3 complexes with 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]Cl3 complex 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]Cl3 complex is E=-12.8564kJ/Mol, H=-12.8564kJ/Mol, G=-33.6445kJ/Mol, and S=0.0697kJ/Mol. The structure and thermodynamic data are compatible with experimental measurement data in the laboratory.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]and DFT,Complex structure,Spin transition,Thermodynamic data,[Fe2 (Htrz)6 (trz)3]Cl, [Fe4(Htrz)10 (trz)5]Cl3[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]and DFT,complex structures,spin transitions,thermodynamic data,[Fe2 (Htrz)6 (trz)3]Cl, [Fe4(Htrz)10 (trz)5]Cl3[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text]The State University of Medan supported this work, The Ministry of Research, Technology and Higher Education the Republic of Indonesia by the KDBK Research Grant (Project No……).[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/1742-6596/1462/1/012045[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]