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Issue 71, 2017
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Closed-shell paramagnetic porphyrinoids

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Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree–Fock, density functional theory and second order Møller–Plesset levels for a number of antiaromatic closed-shell carbaporphyrins, carbathiaporphyrins and isophlorins. The calculations yield a linear relation between magnetizabilities and ring-current strength susceptibilities. The calculations show that the porphyrinoids with the largest ring-current strength susceptibility are closed-shell paramagnetic molecules with positive magnetizabilities. The closed-shell paramagnetism is due to the large paramagnetic contribution to the magnetizability originating from the strong paratropic ring current in the antiaromatic porphyrinoids.

Graphical abstract: Closed-shell paramagnetic porphyrinoids

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The article was received on 06 Jul 2017, accepted on 13 Aug 2017 and first published on 21 Aug 2017

Article type: Communication
DOI: 10.1039/C7CC05232D
Citation: Chem. Commun., 2017,53, 9866-9869
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    Closed-shell paramagnetic porphyrinoids

    R. R. Valiev, H. Fliegl and D. Sundholm, Chem. Commun., 2017, 53, 9866
    DOI: 10.1039/C7CC05232D

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