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

R. R. Valiev, G. V. Baryshnikov, D. Sundholm

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)30239-30246
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number48
DOIs
Publication statusPublished - 2018

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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