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Issue 48, 2018
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Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

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Abstract

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms. Calculations of the magnetic dipole transition moments have also been carried out at the algebraic diagrammatic construction (ADC(2)) and the second-order approximate coupled-cluster (CC2) levels. The calculations show that the degree of aromaticity and the size of the magnetic dipole transition moment of the lowest magnetic-dipole allowed excited state are related. We show that neutral hetero[8]circulenes are weakly antiaromatic when the first excited state with a large magnetic dipole transition moment of 10–16 a.u. lies at high energies (∼2.8–3.5 eV). For the dications, this transition often lies at much lower energies. Hetero[8]circulene dications with large magnetic dipole transition moments are strongly antiaromatic. The lowest excited states of the hetero[8]circulene dianions have very small magnetic dipole transition moments implying that they are aromatic.

Graphical abstract: Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

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Publication details

The article was received on 08 Sep 2018, accepted on 19 Nov 2018 and first published on 20 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP05694C
Citation: Phys. Chem. Chem. Phys., 2018,20, 30239-30246
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    Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

    R. R. Valiev, G. V. Baryshnikov and D. Sundholm, Phys. Chem. Chem. Phys., 2018, 20, 30239
    DOI: 10.1039/C8CP05694C

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