Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.
TY - JOUR
AU - Perić, Marko
AU - Anđelković, Ljubica
AU - Zlatar, Matija
AU - Daul, Claude
AU - Gruden-Pavlović, Maja
PY - 2014
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1427
AB - Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.
PB - Oxford : Pergamon-Elsevier Science Ltd
T2 - Polyhedron
T1 - DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters
VL - 80
SP - 69
EP - 80
DO - 10.1016/j.poly.2014.02.005
ER -
@article{
author = "Perić, Marko and Anđelković, Ljubica and Zlatar, Matija and Daul, Claude and Gruden-Pavlović, Maja",
year = "2014",
abstract = "Density functional theory (DFT) calculations were performed to investigate aromaticity of tetra atomic metalloid clusters, As-4(2-) and Sb-4(2-). The careful analysis of nuclear independent chemical shifts (NICS) revealed strong sigma antiaromatic and week pi aromatic character of investigated species. This unexpected behavior is explained through the analysis of antagonistic paratropic and diatropic contributions, and with detailed adaptive natural density partitioning (AdNDP) analysis. Furthermore, we investigated aromatic/antiaromatic behavior of Jahn-Teller (JT) active species As-4(-) and Sb-4(-). NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) showing strong antiaromaticity which decreases with increasing deviation from D-4h to D-2h symmetry.",
publisher = "Oxford : Pergamon-Elsevier Science Ltd",
journal = "Polyhedron",
title = "DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters",
volume = "80",
pages = "69-80",
doi = "10.1016/j.poly.2014.02.005"
}
Perić, M., Anđelković, L., Zlatar, M., Daul, C.,& Gruden-Pavlović, M.. (2014). DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. in Polyhedron
Oxford : Pergamon-Elsevier Science Ltd., 80, 69-80.
https://doi.org/10.1016/j.poly.2014.02.005
Perić M, Anđelković L, Zlatar M, Daul C, Gruden-Pavlović M. DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters. in Polyhedron. 2014;80:69-80.
doi:10.1016/j.poly.2014.02.005 .
Perić, Marko, Anđelković, Ljubica, Zlatar, Matija, Daul, Claude, Gruden-Pavlović, Maja, "DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters" in Polyhedron, 80 (2014):69-80,
https://doi.org/10.1016/j.poly.2014.02.005 . .
