Effect of benzo-annelation on magnetically induced current density

[Display omitted] •We examined the effect of benzo-annelations on the induced current density.•We found that angular benzo-annelations decrease the current density intensity.•We found that linear benzo-annelations have the opposite effect.•Benzo-annelations can be used for rational changes of the cu...

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Published in:Chemical physics letters 2023-03, Vol.815, p.140370, Article 140370
Main Authors: Radenković, Slavko, Đorđević, Slađana
Format: Article
Language:English
Subjects:
Acridine
Anthracene
Aromaticity
Benzo-annelation
Current density
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Summary:[Display omitted] •We examined the effect of benzo-annelations on the induced current density.•We found that angular benzo-annelations decrease the current density intensity.•We found that linear benzo-annelations have the opposite effect.•Benzo-annelations can be used for rational changes of the current density patterns. The effect of benzo-annelations on the magnetically induced current density was analyzed by means of the integrated current strengths. The magnetically induced current densities were computed using the diamagnetic-zero version of the continuous transformation of origin of current density (CTOCD-DZ) method at the B3LYP/6-311G(d,p) level of theory. It was found that benzo-annelation in the angular (respectively linear) position relative to the central rings of the studied anthracene and acridine derivatives decreases (respectively increases) the intensity of the π-electron currents that flow around the central ring. These regularities were further analyzed by recently introduced the pairwise fragment interaction (PFI) method.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2023.140370