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. 2017 Oct 10;139(45):16282–16288. doi: 10.1021/jacs.7b08486

Figure 5.

Figure 5

Sequence of eT (red arrow) and pT (blue arrow) between N2 and UQ based on QM/MM MD calculations. (A) First eT from N2 to UQ in the hydrogen-bonded conformation forming SQ. (B) Second electron moves from N2 to SQ and couples with pT from H38 and Y87, leading to formation of QH2/QH.