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Chirogenesis in Zinc Porphyrins: Theoretical Evaluation of Electronic Transitions, Controlling Structural Factors and Axial Ligation

Abstract : In the present work, sixteen different zinc porphyrins (possessing different meso substituents) with and without a chiral guest were modelled using DFT and TD-DFT approaches in order to understand the influence of various controlling factors on electronic circular dichroism (ECD) spectra. Two major aspects are influenced by these factors: excitation energy of the electronic transitions and their intensity. In the case of excitation energy, the influence increases in the following order: orientation of the peripheral substituents
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Irina Osadchuk, Riina Aav, Victor Borovkov, Eric Clot. Chirogenesis in Zinc Porphyrins: Theoretical Evaluation of Electronic Transitions, Controlling Structural Factors and Axial Ligation. ChemPhysChem, Wiley-VCH Verlag, 2021, 22 (17), pp.1817-1833. ⟨10.1002/cphc.202100345⟩. ⟨hal-03608689⟩

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