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Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes

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  • Title:
    Density functional theory and time-dependent density functional theory studies of copper and silver cation complexes
  • Author: Esplugas, Ricardo Oliveira
  • Subjects: 541.28
  • Publication Details: University of Sussex
  • Language: English
  • Description: A particular emphasis of this thesis has been to provide insight into the underlying stability of these complexes and hence interpret experimental data, and to establish the development of solvation shell structure and its effect on reactivity and excited states. Energy decomposition analysis, fragment analysis and charge analysis has been used throughout to provide deeper insight into the nature of the bonding in these complexes. This has also been used successfully to explain observed preferential stability and dissociative loss products.
  • Creation Date: 2009

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