Fig. 6: The optimized structures (top) and the structural formula (bottom) of 22R2S2 and its two putative less stable counterparts 22S4 and 22S2R2, with their corresponding relative free energies.
From: The sharp structural switch of covalent cages mediated by subtle variation of directing groups
The calculation was performed by using DFT calculations at the level of BP86-D3 functional and 6-311 G(d) basis set.
