A theoretical approach to metal-porphyrin binding.

Andrews, Jean Catherine. (1970). A theoretical approach to metal-porphyrin binding. M.Sc Thesis, School of Molecular and Microbial Sciences, The University of Queensland.

       
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Author Andrews, Jean Catherine.
Thesis Title A theoretical approach to metal-porphyrin binding.
School, Centre or Institute School of Molecular and Microbial Sciences
Institution The University of Queensland
Publication date 1970
Thesis type M.Sc Thesis
Total pages 124
Language eng
Subjects 0601 Biochemistry and Cell Biology
Formatted abstract The aim of this work is to test the ability of the simplest π-electron-only theory to account for the properties of metallo-organic molecules, and specifically of metallo-porphyrins, since these have been fairly thoroughly studied. After a preliminary discussion (chapter l) of the relation of the Hilckel method to more rigorous approaches, there is a chapter on the current theory of porphyrin spectra. In chapter 3 Hilckel calculations on metal-free porphyrins are used in an attempt to predict their geometry in solution and to find parameters suitable for use in calculations on the corresponding metal-containing porphyrins which are studied in chapter 4. The metal is represented by two parameters for each of the interacting symmetries eg and a2u. It is found impossible to adjust these parameters in any reasonable way to make the calculations agree with experiment. The conclusion is that the π-electron-only formalism is unsuitable. In chapter 5 a different, although no less crude, approach is outlined and it is suggested that the failure of the π-electron-only method may be caused by the peculiarities of the metal-porphyrin bonds and may not extend to other metallo-organic systems.
Keyword Metal-porphyrin binding.

 
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