Predictability for Polymeric Structure Deviations, Transition Temperature, and Transition Patterns in 1,2,4 H-Triazole Iron(II) Complexes Using Density Functional Theory Method

The computational study uses a hybrid functional and basis set TPSSh/TZVP to investigate structure changes, ST temperature, and ST pattern determination of the Fe(II)-Htrz complex in HS and LS states. The analysis used a Density Functional Theory Method and focused on the iron(II) 1,2,4 H -triazole...

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Veröffentlicht in:	Russian journal of inorganic chemistry 2022-12, Vol.67 (Suppl 2), p.S150-S157
Hauptverfasser:	Nugraha, A. W., Jahro, I. S., Onggo, D., Martoprawiro, M. A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Chemistry and Materials Science Computational chemistry Density functional theory Inorganic Chemistry Iron Modelling Molecular structure Polymers Theoretical Inorganic Chemistry Transition temperature Triazoles
Online-Zugang:	Volltext
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