Computer modelling of ligand exchange pathways and transition states
Randell, Kris (2009) Computer modelling of ligand exchange pathways and transition states. PhD thesis, University of Warwick.
WRAP_THESIS_Randell_2009.pdf - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Official URL: http://webcat.warwick.ac.uk/record=b2280134~S15
In this thesis the use of LFMM and the application of it to problems not typical tractable within a classical framework are detailed.
The parameterisation of LFMM through the AOM is shown for a number of different metal ligand complexes. The developed parameters are then used to investigate numerous problems, structures and energies of first row divalent metal complexes, energies of the water exchange pathways using model structures, investigation of the true transition states of water exchange and the selectivity for different pathways, structures and behaviour of cobalt (III) cage complexes and finally ligand exchange on mixed donor chromium (III) complexes.
|Item Type:||Thesis or Dissertation (PhD)|
|Subjects:||Q Science > QD Chemistry|
|Library of Congress Subject Headings (LCSH):||Ligands (Biochemistry), Ligand binding (Biochemistry), Exchange reactions, Computer simulation|
|Official Date:||May 2009|
|Institution:||University of Warwick|
|Theses Department:||Department of Chemistry|
|Supervisor(s)/Advisor:||Deeth, Robert J.|
|Format of File:|
|Extent:||164 leaves : ill., charts|
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