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Determination of spin-Hamiltonian parameters of transition metal cages by EPR and MCD and development of associated simulation software


Transition metal cages are molecules that apart from being aesthetically appealing are of great fundamental and technological importance since they display many exciting chemical, physical and biological properties. These properties range from catalysis, t hrough molecular magnetism and macroscopic quantum behaviour, to the biological function of metalloproteins and enzymes. For this reason, an intense interdisciplinary effort involving chemists, biochemists and physicists, has been developed in the last dec ades with purpose the understanding of the fundamental principles that determine the properties of these compounds. This understanding can only be achieved by establishing the relation, at the molecular level, between geometric and electronic structure and manifested properties. It has long being established that Electron Paramagnetic Resonance (EPR) spectroscopy can be used to determine the spin-Hamiltonian (SH) parameters of paramagnetic systems. Magnetic Circular Dichroism (MCD) spectroscopy has more rec ently been shown to offer the same possibilities as the fitting of the temperature and field dependence profiles of the measured MCD intensities can be performed in terms of the SH parameters of the ground electronic term.The fundamental objective of the p roposed project is the rationalisation of the electronic properties of polymetallic transition metal cages through the correlation of their composition and geometric structure with their electronic structure and the derived magnetic properties.This project has a double focus, namely the spectroscopic characterisation of the electronic structure of polynuclear transition metal cages and the development of associated simulation software that will allow dealing with systems characterised by large total spin mu ltiplicities. In this respect the project is multidisciplinary since its realisation involves the use of tools from chemistry, physical chemistry, physics and computer sciences

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