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. 2011 Oct 12;16(10):8569–8589. doi: 10.3390/molecules16108569

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© 2011 by the authors;

licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).

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Optimized structures of TS5, I5 , TS6 and PC obtained at the ONIOM(HF/6-31G(d):AMBER94)-ME level of theory with selected distances shown (in Angstroms).