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The ZINDO calculations were performed on a CAChe workstation (CAChe Scientific, Beaverton, OR, USA, 1994) using the program supplied (written by M. C. Zerner) with the INDO/1 parameters. The molecule was first constructed using the Editor, and then energy- minimised using the Molecular Mechanics package with MM2 parameters. The energy-minimized structure was then used for the molecular orbital calculations.
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