Abstract
The expanded porphyrins have become a useful tool to synthesize new Huckel-to-Mobius topological switches. Only applying small changes in the external conditions (temperature, solvent, redox potential) or in the structure of the ring allows the expanded porphyrins to achieve Huckel and Mobius topologies with distinct aromaticities and magnetic and electric properties. In this work, we report a theoretical investigation of the reaction mechanism of the conformational switch between the Huckel planar and the singly twisted Mobius structures for two different meso-substituted [28]hexaphyrins(1.1.1.1.1.1); that is, the meso-substituents are the hydrogen atoms and pentafluorophenyls. Calculations are performed with the B3LYP, BH&HLYP, CAM-B3LYP, M05-2X, and MP2 methodologies along with the 6-31G and 6-311G(d,p) basis sets. For benchmarking purposes, single-point energies are calculated at the CCSD(T)/6-31G level. Our results conclude that, in overall, CAM-B3LYP and M05-2X are the methods that provide the most ...
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