Abstract
An X-ray crystallographic study on the product of the coupling reaction of 2 and 3, revealed suprisingly that the product was cis-dialdehyde 5, rather than trans-dialdehyde 4. Dialdehyde 5 was employed in the synthesis of a new bis-manganese water-splitting complex, originally formulated as the hydrated derivative of 1. However, the structure of the manganese complex derived from 5 should be revised to the hydrated complex of 7. A molecular mechanics force field was developed and employed to model both the originally proposed bis-manganese complex 1 and the revised structure 7. Related manganese complexes were also modelled with reasonable accuracy compared to their X-ray crystal structures.
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