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

Nugraha, Asep Wahyu and Onggo, Djulia and Martoprawiro, Muhamad A. (2014) Computational Study of Structure and Stability of Polymeric Complexes of [Fe4(Htrz)8(trz)4]4+ and [Fe4(Htrz)12]8+. In: Procedia Chemistry (3rd International Seminar on Chemistry 2014), 20-21 November 2014, Universitas Padjadjaran Jatinangor.

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Abstract

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.

Item Type: Conference or Workshop Item (Paper)
Keywords: computational study, 1,2,4-4H-triazole, iron(II), stability, structure
Subjects: Q Science > QD Chemistry
Divisions: Fakultas Matematika dan Ilmu Pengetahuan Alam > Kimia
Depositing User: Cut Lidya Mutia
Date Deposited: 28 Mar 2022 07:31
Last Modified: 18 Apr 2022 03:00
URI: https://digilib.unimed.ac.id/id/eprint/45747

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