We’ve got computationally studied the formation mechanism of the biphenylene community through the intermolecular HF zipping, in addition to recognized key intermediates experimentally, on the Au(111) floor. We elucidate that the zipping course of consists of a sequence of defluorinations, dehydrogenations, and C-C coupling reactions. The Au substrate not solely serves because the energetic web site for defluorination and dehydrogenation, but additionally types C-Au bonds that stabilize the defluorinated and dehydrogenated phenylene radicals, resulting in “standing” benzyne teams. Regardless of that the C-C coupling between the “standing” benzyne teams is recognized because the rate-limiting step, the limiting barrier might be diminished by the adjoining chemisorbed benzyne teams. The theoretically proposed mechanism is additional supported by scanning tunneling microscopy experiments, through which the important thing intermediate state containing chemisorbed benzyne teams might be noticed. This research offers a complete understanding in the direction of the on-surface intermolecular HF zipping, anticipated to be instructive for its future functions.
