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. 2015 Sep 27;137(42):13545–13555. doi: 10.1021/jacs.5b07327

Figure 6.

Figure 6

Electrostatic potential maps for the ground adiabatic electronic states generated with DFT/ωB97X/6-31G** for the reactant (top), transition state (middle), and product (bottom) positions of the transferring hydrogen for the open (left) and stacked (right) geometries of the phenoxyl-phenol system. The density isosurface value is 0.005, and negatively and positively charged regions are indicated by red and blue coloring, respectively.