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Theoretical Study on Structure Prediction and Molecular Formula Determination of Polymeric Complexes Comprising Fe(II) and 1,2,4-H-Triazole Ligand
Nugraha A.W.a, Onggo D.b, Martoprawiro M.A.b
a Physical Chemistry Division Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Medan, 20221, 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]© 2019, Pleiades Publishing, Ltd.The structure and the molecular formula of Fe(II) 1,2,4-H-triazole complex has been predicted by using Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The distance between the Fe(II) ions and Fe-N bond length show good agreement with experimental measurements at the low-spin state. It has been conducted by using hybrid/basis set functions of B3LYP/6-31G(d), TPSSh/TZVP, and MO6-2x/6-31G(d). The distance between the Fe(II) ions complexes with deprotonated ligands are 3.30–3.75, 3.44–3.74, and 3.46–3.79 Å, respectively, and undeprotonated ligands are 3.41–4.04, 3.49–3.90, and 3.52–4.09 Å. Meanwhile, the Fe-N bond lengths in the complex with the deprotonated ligand are 1.84–2.07, 1.85–2.04, and 1.89–2.11 Å, respectively, while in the complex with undeprotonated ligands they are 1.89–2.20, 1.84–2.12, and 1.96–2.21 Å. The molecular formula of Fe(II)-Htrz complex is ([Fe(Htrz)2(trz)]+)n which has been obtained by comparing the energy difference between the complex formation with deprotonated ligands being lower than that with undeprotonated complex. The computational results on the hybrid/basis set function of B3LYP/6-31G(d) induces the difference of energy formation of [Fe2(Htrz)4(trz)2]2+, [Fe2(Htrz)6]4+, [Fe4(Htrz)8(trz)4]4+, [Fe4(Htrz)12]8+, [Fe6(Htrz)12(trz)6]6+, and [Fe6(Htrz)18]12+ complexes to be −5613.38, −3082.67, −11013.19, −147.40, −16101.36, and −6825.09 kJ/mol, respectively.[/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]1 ,2 ,4-Triazole,and undeprotonated,Complex formations,Computational results,Density functional theory methods,deprotonated,energy,Structure prediction[/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 undeprotonated,computational chemistry,deprotonated,energy,iron(II) 1,2,4-triazole complex,stability,structure[/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]This work was supported by Directorate General of Higher Education, The Ministry of Research, Technology and Higher Education the Republic of Indonesia by the Doctoral Dissertation Research Grant (project no. 064/SP2H/PL/Dit.litabmas/II/2015).[/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/10.1134/S0036023619060123[/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]