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note
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Molecular models were constructed on a Silicon Graphics Indigo using MacroModel v3.0, developed by Professor W.C. Still. All models were fully optimised using AMI Hamiltonian in MOPAC v6.0 which was optimised for parallel computation using a Silicon Graphics Challenge eight processor parallel computer. Transition structures were located via the SADDLE routine in MOPAC and optimised via the TS routine. Transition structures were characterised using FORCE within MOPAC.
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