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Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene

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2015
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Authors
Anđelković, Ljubica
Perić, Marko
Zlatar, Matija
Gruden-Pavlović, Maja
Article (Published version)
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Abstract
The aromatic/anti-aromatic behavior of the cyclopentadienyl anion (Cp-), bis(eta(5)-cyclopentadienypiron(II) (Fe(Cp)(2)), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp-center dot) and bis(eta(5)-cyclopentadienyl)cobalt(II) (Co(Cp)(2)) were investigated using density functional theory (DFT) calculations of the nuclear independent chemical shifts (NICS). According to the NICS values, pentagon ring in Fe(Cp)(2) is more aromatic than that of the isolated Cp. The NICS parameters were scanned along the Intrinsic Distortion Path (IDP) for Cp-center dot and Co(Cp)(2) showing anti-aromaticity, which decreased with increasing deviation from the high symmetry D-5h to the low symmetry (LS) C-2v. Changes in the NICS values along the IDP revealed that Co(Cp)(2) in the LS nuclear arrangement has aromatic character, in contrast to the case of Cp-center dot.
Keywords:
vibronic coupling / DFT / aromaticity / metallocene
Source:
Journal of the Serbian Chemical Society, 2015, 80, 7, 877-888
Publisher:
  • Serbian Chemical Soc, Belgrade
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)

DOI: 10.2298/JSC141107025A

ISSN: 0352-5139

WoS: 000359326100004

Scopus: 2-s2.0-84938922444
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1703
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