Computational Study of Structure and Stability of Polymeric Complexes of [Fe₄(Htrz)₈(trz)₄]⁴⁺ and [Fe₄(Htrz)₁₂]⁸⁺

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• 作者：Asep Wahyu Nugraha^a ; ^b ; Djulia Onggo^c ; Muhamad A. Martoprawiro^c ; ^{muhamad@chem.itb.ac.id" class="auth_mail" title="E-mail the corresponding author}
• 关键词：computational study ; 1 ; 2 ; 4-4H-triazole ; iron(II) ; stability ; structure
• 刊名：Procedia Chemistry
• 出版年：2015
• 出版时间：2015
• 年：2015
• 卷：17
• 期：Complete
• 页码：9-15
• 全文大小：519 K

文摘

The computational study of iron(II) 1,2,4-4Htriazole complexes was performed to determine structure and stability of [Fe₄(Htrz)₈(trz)₄]⁴⁺and [Fe₄(Htrz)₁₂]⁸⁺ complexes. The computations utilized HartreeFock (HF) and Density Functional Theory (DFT) with UHF, B3LYP, and TPSSh methods and 3-21G, 6-31G(d), and TZVP basis sets. The calculation resulted in the predicted structure of [Fe₄(Htrz)₈(trz)₄]⁴⁺ and [Fe₄(Htrz)₁₂]⁸⁺ polymeric complexes. No experimental data are available for these structure, however, the predicted structures are similar to Cu(II) complexes. The energy difference using TPSSh and TZVP for [Fe₄(Htrz)₈(trz)₄]⁴⁺complex was -9285.974kJ/mole and for [Fe₄(Htrz)₁₂]⁸⁺ complex was -3501.534kJ/mole. The deprotonated complexes of iron(II) 1,2,4-4H triazole are predicted more stable than the protonated ones.