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The procedure used is similar to that reported in: Whitener, G. D.; Hagadorn, J. R.; Arnold, J. J. Chem. Soc., Dalton Trans. 1999, 1249.
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See the Supporting Information for details
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(b) MOPAC93; Fujitsu Inc., Japan. The molecular structure from the crystal structure and the alternate conformer obtained by rotating one of the amide groups were used as initial geometries for the full optimization calculations.
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Gaussian, Inc.: Pittsburgh, PA
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Gaussian 03, Revision B.04; Gaussian, Inc.: Pittsburgh, PA, 2003. The AM1 optimized structures were used as the initial geometry for the full optimization calculations.
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