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

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Valiev , R R , Baryshnikov , G V & Sundholm , D 2018 , ' Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes ' , Physical Chemistry Chemical Physics , vol. 20 , no. 48 , pp. 30239-30246 . https://doi.org/10.1039/c8cp05694c

Title: Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes
Author: Valiev, R. R.; Baryshnikov, G. V.; Sundholm, D.
Other contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2018-12-28
Language: eng
Number of pages: 8
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/c8cp05694c
URI: http://hdl.handle.net/10138/309475
Abstract: 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.
Subject: CHEMICAL-SHIFTS
DESIGN
VALENCE
PLANAR
NICS
116 Chemical sciences
114 Physical sciences
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