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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
1701.pdf (287.1Kb)
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
Funding / 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
[ Google Scholar ]
2
1
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/1703
Collections
  • Radovi istraživača / Researchers' publications
Institution/Community
IHTM
TY  - JOUR
AU  - Anđelković, Ljubica
AU  - Perić, Marko
AU  - Zlatar, Matija
AU  - Gruden-Pavlović, Maja
PY  - 2015
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1703
AB  - 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.
PB  - Serbian Chemical Soc, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene
VL  - 80
IS  - 7
SP  - 877
EP  - 888
DO  - 10.2298/JSC141107025A
ER  - 
@article{
author = "Anđelković, Ljubica and Perić, Marko and Zlatar, Matija and Gruden-Pavlović, Maja",
year = "2015",
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.",
publisher = "Serbian Chemical Soc, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene",
volume = "80",
number = "7",
pages = "877-888",
doi = "10.2298/JSC141107025A"
}
Anđelković, L., Perić, M., Zlatar, M.,& Gruden-Pavlović, M.. (2015). Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene. in Journal of the Serbian Chemical Society
Serbian Chemical Soc, Belgrade., 80(7), 877-888.
https://doi.org/10.2298/JSC141107025A
Anđelković L, Perić M, Zlatar M, Gruden-Pavlović M. Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene. in Journal of the Serbian Chemical Society. 2015;80(7):877-888.
doi:10.2298/JSC141107025A .
Anđelković, Ljubica, Perić, Marko, Zlatar, Matija, Gruden-Pavlović, Maja, "Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on the cyclopentadienyl radical and cobaltocene" in Journal of the Serbian Chemical Society, 80, no. 7 (2015):877-888,
https://doi.org/10.2298/JSC141107025A . .

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