Corroles Cannot Ruffle
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https://figshare.com/articles/dataset/Corroles_Cannot_Ruffle/2661850
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资源简介:
X-ray structures of CoIII[(CF3)3Cor](PPh3) [(CF3)3Cor = meso-tris(trifluoromethyl)corrolato] and Cu[(CF3)4Por] [(CF3)4Por = meso-tetrakis(trifluoromethyl)porphyrinato] revealed planar and highly ruffled macrocycle conformations, respectively, in line with analogous observations for a handful of other meso-perfluoroalkylated porphyrins and corroles reported in the literature. To gain insights into the difference in conformational behavior, we evaluated DFT (BP86-D/TZP) ruffling potentials for a variety of corrole complexes, as well as their porphyrin analogues. The calculations led us to conclude that corrole derivatives, in essence, cannot ruffle.
创建时间:
2011-04-18



