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

The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-), bis(?5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp?) and bis(?5-cyclopentadienyl)cobalt(II) (Co(Cp)2) has been investigated using Density Functional Theory (DFT) ca...

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Bibliographic Details
Published in:Journal of the Serbian Chemical Society 2015, Vol.80 (7), p.877-888
Main Authors: Andjelkovic, Ljubica, Peric, Marko, Zlatar, Matija, Gruden-Pavlovic, Maja
Format: Article
Language:English
Subjects:
aromaticity
DFT
metallocene
vibronic coupling
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Summary:The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-), bis(?5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp?) and bis(?5-cyclopentadienyl)cobalt(II) (Co(Cp)2) has been 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 isolated Cp-. The NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for Cp? and Co(Cp)2 showing antiaromaticity, which decreases with increasing deviation from high symmetry D5h to low symmetry (LS) C2v. 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?
ISSN:0352-5139
1820-7421
DOI:10.2298/JSC141107025A