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Thesis

Electronic structure of open-shell transition metal complexes

Abstract:

This thesis presents electronic structure calculations on problems related to the bonding in inorganic coordination compounds and clusters. A wide range of molecules with the ability to exist in different structural forms or electronic states has been selected and density functional theory is systematically applied in order to gain detailed insight into their characteristics and reactivity at the electronic level. First, we address the question of redox non-innocent behaviour of bipyridine in...

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Institution:
University of Oxford
Research group:
Computational Inorganic Chemistry Group - John E McGrady
Oxford college:
Linacre College
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Inorganic Chemistry Laboratory
Role:
Author

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Role:
Supervisor
Publication date:
2011
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
Oxford University, UK
URN:
uuid:1f4a1330-281d-4696-b3e6-62b76fb41d65
Local pid:
ora:6186

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