Proceedings of the 4th International Conference on Innovation in Education, Science and Culture, ICIESC 2022, 11 October 2022, Medan, Indonesia

Research Article

The Ab Initio study of the structure of the [Fe2(Htrz)6(trz)3]BF4 and the [Fe4(Htrz)10(trz)5](BF4)3 complexes at the low spin and the high spin states

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  • @INPROCEEDINGS{10.4108/eai.11-10-2022.2325492,
        author={Asep  Wahyu Nugraha and Ani  Sutiani and Djulia  Onggo and Muhamad  A. Martoprawiro},
        title={The Ab Initio study of the structure of the [Fe2(Htrz)6(trz)3]BF4 and the [Fe4(Htrz)10(trz)5](BF4)3 complexes at the low spin and the high spin states},
        proceedings={Proceedings of the 4th International Conference on Innovation in Education, Science and Culture, ICIESC 2022, 11 October 2022, Medan, Indonesia},
        publisher={EAI},
        proceedings_a={ICIESC},
        year={2022},
        month={12},
        keywords={complex structure the 1 2 4 h-triazole iron (ii) computational chemistry and visualization},
        doi={10.4108/eai.11-10-2022.2325492}
    }
    
  • Asep Wahyu Nugraha
    Ani Sutiani
    Djulia Onggo
    Muhamad A. Martoprawiro
    Year: 2022
    The Ab Initio study of the structure of the [Fe2(Htrz)6(trz)3]BF4 and the [Fe4(Htrz)10(trz)5](BF4)3 complexes at the low spin and the high spin states
    ICIESC
    EAI
    DOI: 10.4108/eai.11-10-2022.2325492
Asep Wahyu Nugraha1,*, Ani Sutiani1, Djulia Onggo2, Muhamad A. Martoprawiro2
  • 1: Chemistry Department, Universitas Negeri Medan, Medan 20222 Indonesia
  • 2: Chemistry Department, Institut Teknologi Bandung, Bandung 40132 Indonesia
*Contact email: aw.nugraha@unimed.ac.id

Abstract

The aim of this study was to determine structure of the [Fe2.(Htrz)6.(trz)3]BF4 and the Fe4.(Htrz)10.(trz)53 complexes in the low spin state and high spin state Determination of the complex structure using the visualization of the results of computational chemistry calculations. The computational chemistry calculations using the function UHF and basis set 6-31G(d). The results of this study showed the distance between Fe (II) ions in the [Fe(Htrz)2(trz)]BF4 complex at the low spin (LS) and the high spin (HS) states respectively, were 3.792Å-3.839Å and 3.995Å-4.043Å. The Fe-N bond lengths on the complex at LS was 2.047Å-2.228Å and HS states was 2.140Å-2.502Å.