Journal of the Serbian Chemical Society 2015 Volume 80, Issue 7, Pages: 877-888
https://doi.org/10.2298/JSC141107025A
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Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene
Anđelković Ljubica (IChTM, Center for Chemistry, Belgrade)
Perić Marko (IChTM, Center for Chemistry, Belgrade)
Zlatar Matija (IChTM, Center for Chemistry, Belgrade)
Gruden-Pavlović Maja (Faculty of Chemistry, Belgrade)
The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-),
bis(η5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller
(JT) active cyclopentadienyl radical (Cp∙) and
bis(η5-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∙
Keywords: vibronic coupling, DFT, aromaticity, metallocene
Projekat Ministarstva nauke Republike Srbije,
br. 172035