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Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study


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1 Department of Inorganic Chemistry and Janos Szentagothai Research Center, University of Pecs, MTA-TKI Research Group for Selective Chemical Syntheses, Ifjusag Utja 6, Pecs 7624, Hungary
 

Ferrocene-substituted tetrakis(methyl)resorcin[4]arenes have been investigated by means of DFT calculations employing the gradient-corrected PBEPBE functional. In comparison with ferrocene and simple ansa-ferrocenes containing 2-4 bridging methylene groups, it was found that the tilt angle of the functionalized cyclopentadienyl (Cp) rings strongly influences the electron density distribution of the ferrocenyl moieties. According to NBO analyses, the iron atoms in the cavitands are more positive in comparison to those in ferrocene, whereas they are less positive in ansa-ferrocenes.The partial charges of carbon atoms belonging to Cp rings show some correlation with the tilt angle.
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  • Electronic Structure of Ferrocene-Substituted Cavitands: A QTAIM and NBO Study

Abstract Views: 66  |  PDF Views: 2

Authors

Tímea R. Kegl
Department of Inorganic Chemistry and Janos Szentagothai Research Center, University of Pecs, MTA-TKI Research Group for Selective Chemical Syntheses, Ifjusag Utja 6, Pecs 7624, Hungary
Laszlo Kollar
Department of Inorganic Chemistry and Janos Szentagothai Research Center, University of Pecs, MTA-TKI Research Group for Selective Chemical Syntheses, Ifjusag Utja 6, Pecs 7624, Hungary
Tamas Kegl
Department of Inorganic Chemistry and Janos Szentagothai Research Center, University of Pecs, MTA-TKI Research Group for Selective Chemical Syntheses, Ifjusag Utja 6, Pecs 7624, Hungary

Abstract


Ferrocene-substituted tetrakis(methyl)resorcin[4]arenes have been investigated by means of DFT calculations employing the gradient-corrected PBEPBE functional. In comparison with ferrocene and simple ansa-ferrocenes containing 2-4 bridging methylene groups, it was found that the tilt angle of the functionalized cyclopentadienyl (Cp) rings strongly influences the electron density distribution of the ferrocenyl moieties. According to NBO analyses, the iron atoms in the cavitands are more positive in comparison to those in ferrocene, whereas they are less positive in ansa-ferrocenes.The partial charges of carbon atoms belonging to Cp rings show some correlation with the tilt angle.