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30344442221
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note
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The data were generated by driving the relevant dihedral angle in 10° increments with full optimization at each step (RHF-6-31G*) as implemented in Macspartan 2002.
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35
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30344477733
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note
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The data were generated by first doing a Monte Carlo conformer distribution analysis with molecular mechanics (MMFF), keeping all minima within 10 kcal/mol of the global minimum. A semiempirical (AMI) geometry optimization of each local minimum was then carried out. The duplicate structures were removed from the data set, and each was normalized to the global minimum and plotted in histogram fashion (Macspartan 2002).
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The possibility that platinum sites in the polymer were abstracting chlorine atoms from the chlorinated solvent during the rebinding process was considered; however, BINOL loss was still observed when P-5 was heated at 110°C for 12 h in a 6:1 mixture of toluene and water.
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