Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/12924
Title: Magnetically Induced Current Density in Nonplanar Fully Benzenoid Hydrocarbons
Authors: Antić, Marija
ÄorÄ'ević S.
Furtula, Boris
Radenkovic, Slavko
Issue Date: 2020
Abstract: Copyright © 2019 American Chemical Society. In our recent paper, the effects of molecular planarity on the local aromaticity in several series of increasingly planar fully benzenoid hydrocarbons were examined. It was found that the Clar formulas can provide correct information on the local aromaticity distribution even in nonplanar fully benzenoid systems. In the present work, the influence of molecular planarity on the ab initio magnetically induced current densities was examined for the same sets of molecules. The planarity effects were rationalized by examining the origins of the induced current density through the virtual transitions between occupied and unoccupied molecular orbitals.
URI: https://scidar.kg.ac.rs/handle/123456789/12924
Type: article
DOI: 10.1021/acs.jpca.9b10352
ISSN: 1089-5639
SCOPUS: 2-s2.0-85077949842
Appears in Collections:Faculty of Science, Kragujevac

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