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+).
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note
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The structures for the Michael acceptors were built using BioMedCAche v. 6.1 (Fujitsu, Sunnyvale CA) and were refined by carrying out geometry optimization calculations in MOPAC using AMI parameters. The LUMO energy was determined after optimization of the molecular geometry of each acceptor molecule, by first using augmented MM2, then using MOPAC with PM3 parameters.
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48
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0033490799
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Scott, K.R.9
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