Skip to main content
. 2013 May 3;135(21):8001–8015. doi: 10.1021/ja402016p

Figure 16.

Figure 16

Reactant complex structures for hydrogen abstraction from (a) C4′ and (b) C5 of diclofenac, calculated at the B3LYP-D(BSI)/CHARMM27 level of theory (corresponding to doublet profiles 4′-2 and 5-3 in Table 5).