Theoretical Study on Structure Prediction and Molecular Formula Determination of Polymeric Complexes Comprising Fe(II) and 1,2,4-H-Triazole Ligand

Nugraha, Asep Wahyu; Onggo, Djulia; Martoprawiro, Muhamad A.

doi:10.1134/s0036023619060123

Cited by 7 publications

(3 citation statements)

References 35 publications

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“…The computational studies on structure and stability showed that structure of 1, 2, 4 H -triazole Fe (II) complexes were similar to structure data 1, 2, 4 H triazole Cu (II) [11]. Results of computational chemistry calculation on the molecular formulas of Fe (II) Htriazole for deprotonated and non-deprotonated ligands showed that complexes with deprotonated ligands were more stable than undeprotonated ligands [12]. The computational chemistry studies on 1, 2 , 4 Htriazole Fe (II) Chloride complexes have been carried out using the B3LYP and 6-31G(d) [13].…”

Section: Introductionmentioning

confidence: 68%

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

Nugraha¹,

Sutiani²,

Onggo³

et al. 2022

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

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The aim of this study was to determine structure of the [Fe2.(Htrz)6.(trz)3]BF4 and the [Fe4.(Htrz)10.(trz)5](BF4)3 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.

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Section: Introductionmentioning

confidence: 68%

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

Nugraha¹,

Sutiani²,

Onggo³

et al. 2022

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

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“…Determination of the polymeric structure of the complex compound iron(II) 1,2,4 H-triazole. The results obtained are data on the Fe-N bond length, the distance between the Fe(II) ion and other Fe(II), and the dihedral angle (Nugraha et al, 2019). Determination of spin transition properties in iron(II) 1,2,4 H-triazole complex compounds.…”

Section: Introductionmentioning

confidence: 99%

The need analysis for computational chemistry based learning media atomic structure and chemical bonding basic chemistry courses

Nugraha,

Sinaga,

Darmana

et al. 2024

J. Pendidik. Kim

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The aim of this research is to analyze students' needs for computational chemistry-based learning media on atomic structure and chemical bonding in the Basic Chemistry course. The population of this study were the first grade students of the Chemistry Department, FMIPA Unimed. The number of samples in this study was 93 students from three classes. The instruments used are multiple choice questions and questionnaires to determine mastery of atomic structure and chemical bonding. The research results show that the average score is 34.430 (poor category). The average score achieved in atomic structure material was 33.16 (very poor). The lowest score achieved in the atomic properties sub-material was 9.3. The average score achieved in chemical bonding material was 36.1 (very poor). The lowest score achieved in the properties of ionic compound sub-material was 17.5. The results of the questionnaire showed that the atomic structure material that students considered the most difficult was the wave mechanics atomic model at 72.233 (quite difficult), while for chemical bonding material it was the octet and duplet rule at 71.055 (quite difficult).

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“…The benefits of computational chemistry calculations from the visualization results using Jmol software can produce thermodynamic data of compounds and the structure of interactions between compounds [17]. Computational chemical analyses and visualization using Jmol and Avogadro can determine the structure and stability of polymer complexes, the distance between ions, bond lengths, and the energy of complex formation with ligands [18].…”

Section: Introductionmentioning

confidence: 99%

Development of Learning Media Based on Visualization of Computation Chemical Calculation Results

Nilmarito¹,

Nugraha²,

Nurfajriani³

2022

Proceedings of the 7th Annual International Seminar on Transformative Education and Educational Leadership, AISTEEL 2022, 20 Se

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This study aims to determine the feasibility of learning media for electrolyte and non-electrolyte solutions based on visualization of computational chemical calculations. This type of research is development research that refers to the ADDIE model. This study uses a modified BSNP validation sheet which is validated by four validators: two chemistry teachers, material experts, and two media expert lecturers. The results of the needs analysis are the results of validating the feasibility of learning media based on visualization of computational chemistry calculations on electrolyte and nonelectrolyte solution materials found on BSNP obtained an average percentage of content eligibility is 95%, language feasibility is 96%, and presentation feasibility is 94%. From the average percentage value of the three aspects, it is obtained 95%, meaning that the media is very feasible to use. The percentage of student responses to learning media is 87.97%.

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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

Cited by 7 publications

References 35 publications

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

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

The need analysis for computational chemistry based learning media atomic structure and chemical bonding basic chemistry courses

Development of Learning Media Based on Visualization of Computation Chemical Calculation Results

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