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

Tímea R. Kégl | Zendy; László Kollár | Zendy; Tamás Kégl | Zendy

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

Author(s) -

Tímea R. Kégl,

László Kollár,

Tamás Kégl

Publication year - 2014

Publication title -

journal of quantum chemistry

Language(s) - English

Resource type - Journals

eISSN - 2356-7597

pISSN - 2314-6982

DOI - 10.1155/2014/521037

Subject(s) - ferrocene , natural bond orbital , chemistry , cyclopentadienyl complex , methylene , crystallography , density functional theory , computational chemistry , organic chemistry , electrochemistry , electrode , catalysis

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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