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. Author manuscript; available in PMC: 2014 Apr 11.

Published in final edited form as: Curr Org Chem. 2010 Oct 1;14(16):1678–1697. doi: 10.2174/138527210792927717

Fig. (5) — Calculated ECD spectra of 2 in the gas phase at the B3LYP/6-31G** level (A→D), and its experimental and weighted ECD (E: experimental in MeOH; at the B3LYP/6-31G** level in the gas phase; at the B3LYP/6-311++G**//B3LYP/6-31G** level in the gas phase; at the B3PW91/6-31G**//B3LYP/6-31G** level in the gas phase; at the B3LYP-SCRF/6-31G**//B3LYP/6-31G** level with COSMO in MeOH).

Inline graphic — Calculated ECD spectra of 2 in the gas phase at the B3LYP/6-31G** level (A→D), and its experimental and weighted ECD (E: experimental in MeOH; at the B3LYP/6-31G** level in the gas phase; at the B3LYP/6-311++G**//B3LYP/6-31G** level in the gas phase; at the B3PW91/6-31G**//B3LYP/6-31G** level in the gas phase; at the B3LYP-SCRF/6-31G**//B3LYP/6-31G** level with COSMO in MeOH).