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. 2017 Nov 15;3(12):1304–1310. doi: 10.1021/acscentsci.7b00450

Figure 3.

Figure 3

(A) Lowest energy conformers of a model of structure 4, with DFT barriers (kcal/mol) to C–H abstraction at C3 and C10. (B) Transition structure of C3 (purple) hydrogen abstraction. (C) Transition structure of C3 (yellow) hydrogen. (D) Transition structure of C10 (green) hydrogen abstraction. (E) Transition structure of C10 (blue) hydrogen abstraction.