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- W2032876212 endingPage "102" @default.
- W2032876212 startingPage "71" @default.
- W2032876212 abstract "Polynuclear transition metal complexes containing paramagnetic cations have caught the attention of many chemists, since they are one of the main fields of study in molecular magnetism and they play important roles in the reactivity of active sites of systems of biological interest. Theoretical methods based on density functional theory due to the possibility of handling large systems are especially indicated for studying the electronic structure of this kind of molecules. At the same time, such methods provide good accuracy to allow the calculation of the small energy differences involved in the exchange interactions. It is worth noting that theoretical methods are especially important in the study of the exchange interactions in complexes with a large number of paramagnetic centers because they can provide a more detailed analysis of the interactions than experimental data can. This fact is due to the limitations in obtaining exchange coupling constants from experimental measurements for large size systems of this kind. The knowledge of the exchange interactions that controls the ground state of the system is crucial to the understanding of magnetic properties such as the single-molecule magnet character or the reactivity of an active site in a biological system.Open image in new window" @default.
- W2032876212 created "2016-06-24" @default.
- W2032876212 creator A5056424118 @default.
- W2032876212 date "2012-02-23" @default.
- W2032876212 modified "2023-10-03" @default.
- W2032876212 title "Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods" @default.
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