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DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters

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2014
Authors
Perić, Marko
Anđelković, Ljubica
Zlatar, Matija
Daul, Claude
Gruden-Pavlović, Maja
Article (Published version)
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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.
Keywords:
DFT / Metalloid clusters / Aromaticity / Jahn-Teller
Source:
Polyhedron, 2014, 80, 69-80
Publisher:
  • Pergamon-Elsevier Science Ltd, Oxford
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • Swiss National Science Foundation

DOI: 10.1016/j.poly.2014.02.005

ISSN: 0277-5387

WoS: 000341348300010

Scopus: 2-s2.0-84905486047
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1427
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