Fig. 5 | Nature Communications

Fig. 5

From: Reaction selectivity of homochiral versus heterochiral intermolecular reactions of prochiral terminal alkynes on surfaces

Fig. 5The alternative text for this image may have been generated using AI.

DFT calculations for the molecular motion and intramolecular Bergman cyclization. Schematic illustrations of translation (1 to 2, blue arrow), rotation (1 to 3, green arrow), and inversion (1 to 4, red arrow) for monomers a before and b after cyclization. For molecule before cyclization, the central ring of the molecule is shown for 2, 3, 4 for clarity of presentation. For molecule after cyclization, only 2, 3, 4 are used for clarity of presentation since it is difficult to find a unit to represent the molecule. c Schematic illustration of Bergman cyclization. d Models depicting kinetic steric hindrance for different coupling reactions. Dark blue plate represents molecular backbone; green line represents terminal alkynyl; light blue dot represents Ag adatom; green semicircle represents radical in phenylene

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