Details of the DFT screening calculations can be found in the Supplementary Materials. All calculations were performed using Gaussian 09 (27). Optimized geometries were confirmed to be local minima by vibrational analysis (NIMAG = 0). Computed vibrational frequencies are unscaled. Unless otherwise specified, all calculations were performed using (U)B3LYP/6-31+G(d) with a polarizable continuum model [PCM; (28)] of MeCN solvent. NMR calculations used B3LYP/6-311+G(2d,p)//B3LYP/6-31+G(d), with a PCM of MeCN solvent.

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