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metallochlorophyll
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Theoretical Study of Metallochlorophylls of Forth Period Elements in Periodic Table
, M.Sc. Thesis Sharif University of Technology ; Parsafar, Gholamabbas (Supervisor)
Abstract
In this study, some properties of metallochlorophylls - compounds produced by replacing Mg2+ in tetrapyrrolic ring of chlorophyll b with divalent ions – of the forth period transit elements of the periodic table have been investigated. Using DFT/B3LYP method and DGDZVP basis set, structures of these compounds were optimized and the energy of electronic levels, Gibbs free energy of formation of complex, contribution of atomic orbitals to formation of molecular orbitals and partial charges in these molecules were computed. The results show that some properties of these complexes cannot be justified by the common theories of complexes. Among these properties is the negligible effect of...