C6ob02218a1.pdf - the royal society of chemistry

Department of chemistry, university of victoria, victoria bc canada ... where double or triple zeta methods were used, coefficients were taken as the sum of. 13 pages
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S1Revisiting the mechanistic origins of Thiele’s ester dimerization:probing the reliability of predictive models for cycloadditionJun Chen and Jeremy E. WulffDepartment of Chemistry, University of Victoria, Victoria BC CanadaSupplementary InformationIndex:pageTable S1. Calculated Hf and orbital energies for substituted cyclopentadiene intermediates. S2Chart S1. Graphical illustration of orbital energy levels for substituted cyclopentadieneintermediates.S4Table S2. Normalized coefficients for ester-substituted cyclopentadiene intermediates andcomparison of calculation methods.S5Table S3. Effect of the substituent on the calculated coefficients. S6Table S4. Effect of the substituent on the Hückel coefficients, and comparison to Fleming’sestimates.S7Chart S2. Expanded analysis of possible B.C pairings, taking into account all possible HOMO–LUMO interactions.S8Chart S3. Expanded analysis of possible B.B and C.C pairings, taking into account all possibleHOMO–LUMO interactions.S9Chart S4. U...