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Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes
Tomsk State Univ, 36 Lenin Ave, Tomsk 634050, Russia.;Univ Helsinki, Dept Chem, POB 55,AI Virtanens Plats 1, FIN-00014 Helsinki, Finland..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Tomsk State Univ, 36 Lenin Ave, Tomsk 634050, Russia.ORCID iD: 0000-0002-0716-3385
Univ Helsinki, Dept Chem, POB 55,AI Virtanens Plats 1, FIN-00014 Helsinki, Finland..
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 48, p. 30239-30246Article in journal (Refereed) Published
Abstract [en]

Magnetically induced current densities have been calculated at the second-order MOller-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 (approximate to 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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018. Vol. 20, no 48, p. 30239-30246
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-240707DOI: 10.1039/c8cp05694cISI: 000453231100013PubMedID: 30474088Scopus ID: 2-s2.0-85058548900OAI: oai:DiVA.org:kth-240707DiVA, id: diva2:1277106
Note

QC 20190109

Available from: 2019-01-09 Created: 2019-01-09 Last updated: 2019-03-18Bibliographically approved

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