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. 2012 Dec 26;110(2):413–418. doi: 10.1073/pnas.1220240110

Fig. 6.

Fig. 6.

Computed catalytic pathway for Cp*ZrH2+/AlS-mediated benzene hydrogenation. (A) Catalytic cycle. (B) Corresponding energetic profile. Sequences of three steps are operative following Cp*ZrH2+/AlS + benzene capture: I, hydride addition; II, H2 activation; and III, Zr–C hydrogenolysis.