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The dynamic transformations of conformations and aromatic properties of [32]octaphyrins(1.0.1.0.1.0.1.0) through rotating the pyrrolic ring of the macrocycles are demonstrated by theoretical simulations in CH2Cl2 solution. Facile multistep isomerizations involving antiaromatic-Hückel and aromatic-M?bius topologies were also predicted by density functional theory(DFT). The understanding of changes in topologies and aromaticities of free-base expanded porphrins may provide useful information to build new macrocycles with unique properties.
The dynamic transformations of conformations and aromatic properties of [32] octaphyrins (1.0.1.0.1.0.1.0) through rotating the pyrrolic ring of the macrocycles are demonstrated by theoretical simulations in CH2Cl2 solution. Facile multistep isomerizations involving antiaromatic-Hückel and aromatic-M bius topologies were also predicted by density functional theory (DFT). The understanding of changes in topologies and aromaticities of free-base expanded porphrins may provide useful information to build new macrocycles with unique properties.