Theoretical investigation of magnetic properties of polynuclear Fe+2 complexes
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Abstract (EN)
In this thesis magnetic interactions of Fe2+ complexes theoretically investigated Polynuclear Fe2+ complexes computationally modeled and with Density Functional Theory structural parameters and exchange couplings of polynuclear Fe2+ complexes are examined.Different basis sets and functionals are employed in DFT calculations and their efficiency has been tested. Effect of parameters like angle, distance, coordination ligands to the magnetic properties evaluated.Magnetic behaviors observed in experimental magnetization curves researched theoretically. Effects of spin-orbit coupling, spin crossover, zero field splitting to magnetic behavior has been discussed.
Author
Hıncal Gökhan Bakır
How to Cite
Hıncal Gökhan Bakır (Doctorate thesis). Theoretical investigation of magnetic properties of polynuclear Fe+2 complexes, 2012, İnönü University.
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