Tuning the Structure and Properties of N-doped Positively Charged Polycyclic Aromatic Hydrocarbons

Slavko Radenković (Corresponding author), Željko Tomović (Corresponding author)

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A detailed study of the geometry, aromatic character, electronic and magnetic properties for a series of positively charged N-doped polycyclic aromatic hydrocarbons (PAHs) was performed. Magnetic properties of the examined molecules were analyzed by means of the magnetically induced current density calculated using the diamagnetic-zero version of the continuous transformation of origin of current density (CTOCD-DZ) method. The comparative study of the local aromaticity of the studied molecules was performed using several different indices: energy effect (ef), harmonic oscillator model of aromaticity (HOMA) index, six centre delocalization index (SCI) and nucleus independent chemical shifts (NICS). The presence of N-atoms in the inner rings was found to cause a planarity distortion in the studied N-doped systems. The geometric changes and charged nature of the studied N-doped systems do not significantly influence the current density and the local aromaticity distribution in comparison with the corresponding parent benzenoid hydrocarbons. The present study demonstrates how quantum chemical calculations can be used for rational design of novel PAHs and for fine tuning of their properties.

Original languageEnglish
Article numbere202200125
Number of pages11
Issue number12
Publication statusPublished - 20 Jun 2022


The authors would like to acknowledge Dr. Mikko Muuronen for helpful discussions. S. R. thanks the Serbian Ministry of Education, Science and Technological Development (Agreement No. 451‐03‐68/2022‐14/200122) for partial support of this work.

FundersFunder number
Ministarstvo Prosvete, Nauke i Tehnološkog Razvoja451‐03‐68/2022‐14/200122


    • aromaticity
    • density functional calculations
    • electron delocalization
    • polycyclic aromatic hydrocarbons
    • ring currents


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