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. Author manuscript; available in PMC: 2016 Feb 12.
Published in final edited form as: Angew Chem Int Ed Engl. 2015 Dec 10;55(4):1350–1354. doi: 10.1002/anie.201508898

Table 2.

First principles 17O chemical shifts for intermediates in TS

Intermediate Tautomer Calc. δiso / ppm
O1 O2
E(A-A) phenolic 267.1 303.5
E(Q3)2AP phenolic 238.0 243.5
E(Q3)2AP PSB 228.5 233.6
E(Q3)2AP acid 171.3 113.1
E(Q3)2AP phenolic // PLP+H 263.8 264.8