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Abstract: M. Hutter Sydney 1998

Magnesium parameters for the semiemprical AM1 method:
Development and applications to bacteriochlorophylls


Michael Hutter

School of Chemistry F11
University of Sydney


NSW 2006
Australia

Abstract:


Magnesium parameters for use with the semiempirical AM1 method were developed using a specially designed genetic algorithm. Due to the importance of porphyrin derivatives in photochemical processes the testset employed included five coordinated magnesium complexes similar to those found in the reaction centres of purple bacteria. Using the derived parameter set, nearly all of the calculated structures are in better agreement with experimental and ab initio generated geometries than those obtained by the PM3 and MNDO/d method, particularly for bond angles involving a Magnesium atom. Trends in ionization potentials for the magnesium halides are correctly reproduced only by AM1 and MNDO/d. Structural investigations on the reaction centre in Rhodopseudomonas viridis suggest that the dimer halves of the special pair are closer together than in the corresponding bacteriochlorophyll dimer in the gas phase.
M. Hutter 25. May 1998

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