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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∙ [Projekat Ministarstva nauke Republike Srbije,   br. 172035

journal of the serbian chemical society

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