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Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods

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Principles and Applications of Density Functional Theory in Inorganic Chemistry II

Part of the book series: Structure and Bonding ((STRUCTURE,volume 113))

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.

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Acknowledgements

I would like to express my gratitude to Joan Cano, Antonio Rodríguez-Fortea, Santiago Alvarez, and Pere Alemany for their collaboration and many fruitful discussions in this research field.

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  1. Departament de Química Inorgànica, and Center Especial de Recerca en Química Teòrica (CeRQT), Universitat de Barcelona, Diagonal 647, 08028, Barcelona, Spain

    Eliseo Ruiz

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Ruiz, E. (2004). Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods. In: Principles and Applications of Density Functional Theory in Inorganic Chemistry II. Structure and Bonding, vol 113. Springer, Berlin, Heidelberg. https://doi.org/10.1007/b97942

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  • DOI: https://doi.org/10.1007/b97942

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  • Print ISBN: 978-3-540-21861-6

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