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–.