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Beilstein J. Org. Chem. 2013, 9, 594–601, doi:10.3762/bjoc.9.64
Graphical Abstract
Scheme 1: Reactions of 1,2-dicarbonyl compounds with base.
Scheme 2: Reactions of cyclic 1,2-diones with base.
Scheme 3: Possible intermediates, transition structures, and products considered for the reaction of cyclobut...
Figure 1: CEPA-1/def2-QZVPP calculated reaction paths for the reaction of 1·(H2O)2 + [OH(H2O)4]–.
Figure 2: M06-2X/6-31+G(d,p) calculated structures of stationary points along the benzilic acid type rearrang...
Scheme 4: Reaction sequence calculated for an extended conformation of Int2.
Figure 3: Calculated structure of transition state TS3a. Distances are given in angstrom (Å), angles in degre...
Figure 4: Calculated structures of pertinent stationary points along path C. Distances are given in angstroms...
Scheme 5: Actual path C obtained by the calculations (as in Scheme 3, Int1, TS4, Int4, and TS5 are hydrated by six wa...