The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D-6h to D-2h symmetry. Changes in NICS values along the IDP from D-6h to C-2v in the benzene anion revealed non-aromatic character.
TY - JOUR
AU - Anđelković, Ljubica
AU - Perić, Marko
AU - Zlatar, Matija
AU - Grubišić, Sonja
AU - Gruden-Pavlović, Maja
PY - 2012
UR - http://cer.ihtm.bg.ac.rs/handle/123456789/996
AB - The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D-6h to D-2h symmetry. Changes in NICS values along the IDP from D-6h to C-2v in the benzene anion revealed non-aromatic character.
PB - Pergamon-Elsevier Science Ltd, Oxford
T2 - Tetrahedron Letters
T1 - Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?
VL - 53
IS - 7
SP - 794
EP - 799
DO - 10.1016/j.tetlet.2011.12.008
ER -
@article{
author = "Anđelković, Ljubica and Perić, Marko and Zlatar, Matija and Grubišić, Sonja and Gruden-Pavlović, Maja",
year = "2012",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/996",
abstract = "The aromatic/antiaromatic behavior of the Jahn-Teller UT) active benzene cation and anion has been investigated using Density Functional Theory (DFT) calculations of Nuclear Independent Chemical Shifts (NICS) and magnetic susceptibility. NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for the benzene cation showing antiaromaticity which decreases with increasing deviation from D-6h to D-2h symmetry. Changes in NICS values along the IDP from D-6h to C-2v in the benzene anion revealed non-aromatic character.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Tetrahedron Letters",
title = "Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?",
volume = "53",
number = "7",
pages = "794-799",
doi = "10.1016/j.tetlet.2011.12.008"
}
Anđelković, L., Perić, M., Zlatar, M., Grubišić, S.,& Gruden-Pavlović, M. (2012). Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?.
Tetrahedron Letters
Pergamon-Elsevier Science Ltd, Oxford., 53(7), 794-799.
https://doi.org/10.1016/j.tetlet.2011.12.008
Anđelković L, Perić M, Zlatar M, Grubišić S, Gruden-Pavlović M. Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?. Tetrahedron Letters. 2012;53(7):794-799
Anđelković Ljubica, Perić Marko, Zlatar Matija, Grubišić Sonja, Gruden-Pavlović Maja, "Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?" Tetrahedron Letters, 53, no. 7 (2012):794-799,
https://doi.org/10.1016/j.tetlet.2011.12.008 .
