Issue 71, 2017

Closed-shell paramagnetic porphyrinoids


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

Supplementary files

Article information

Article type
06 Jul 2017
13 Aug 2017
First published
21 Aug 2017
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2017,53, 9866-9869

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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