Theoretical methods were used for the correct structure assignments of keto-lactones. A three stage protocol for the calculation was used: a conformational search using molecular mechanics, a DFT structure optimization and ab initio (B3LYP/GIAO) calculation of magnetic properties. A comparison of 1H and 13C chemical shifts for 1a-d and the calculated chemical shifts at B3LYP/cc-pVDZ (exemplified for 1a , Figure 1) showed good correlations between calculated and experimental data, which makes this method suitable for the correct assignment of these structures. Figure 1. <img src='https://acs-archive-assets2.s3.amazonaws.com/240nm/uploads/45144_zm_acs_figure1.jpg' alt='' />

Calculated NMR as a tool for structural elucidation of medium-ring keto-lactones

244th National Meeting (2012)

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