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note
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Since H and tert-butyl ligands at the aromatic rings exhibit different electron-donating strengths, one might expect our calculations to show different energies for the TS of C-O bond formation. However, with the present QM/MM methods, only steric influences are considered at the interface between the QM and MM subunits.
-
-
-
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54
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0006063241
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note
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-1 higher in energy than the structure shown in Figure 2a.
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-
-
-
55
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0028766284
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A well-documented example of how regiochemistry influences enantioselectivity can be found in G. Guerra, L. Cavallo, G. Moscardi, M. Vacatello, P. Corradini, J. Am. Chem. Soc. 1994, 116, 2988.
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Guerra, G.1
Cavallo, L.2
Moscardi, G.3
Vacatello, M.4
Corradini, P.5
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