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. 2017 Jun 19;114(27):7013–7018. doi: 10.1073/pnas.1617280114

Fig. 5.

Fig. 5.

Quantum chemical calculations predict three possible reaction products. Three possible chromophore types can theoretically be formed after addition of βME, based on their RICC2/Def2TZVP absorption wavelength (indicated below each structure in nanometers). Structure names B, C, and D refer to the crystal structures shown in Fig. 4 B–D (reduced state, unreacted state, and linear adduct, respectively).