Electronic structures of methylated azaferrocenes and their borane adducts : Photoelectron spectroscopy and electronic structure calculations

Brunker, Tim J.; Kovac, Branka; Kowalski, Konrad; Polit, Walther; Winter, Rainer F.; Rheingold, Arnold L.; Novak, Igor

Electronic structures of methylated azaferrocenes and their borane adducts : Photoelectron spectroscopy and electronic structure calculations

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Datum

2012

Autor:innen

Brunker, Tim J.

Kovac, Branka

Kowalski, Konrad

Polit, Walther

Winter, Rainer F.

Rheingold, Arnold L.

Novak, Igor

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Dalton Transactions. 2012, 41(13), pp. 3675-3683. ISSN 1477-9226. eISSN 1477-9234. Available under: doi: 10.1039/C2DT12237E

Zusammenfassung

The preparation and crystal structure of a new 2,5-dimethylazaferrocene (DMAF) adduct of borane (DMAF–BH3) are reported. The electronic structures of 1,2,3,4,5-pentamethylazaferrocene (PMAF), its borane adduct 1,2,3,4,5-pentamethylazaferrocene–BH3 (PMAF–BH3) and of DMAF–BH3 have been studied by HeI–HeII UV photoelectron spectroscopy (UPS) and high-level DFT methods. UPS data reveal the influence of borane and methyl substitution on the electronic structures of azaferrocenes, which have been rationalized by inductive and hyperconjugative effects. UPS data also allow for the estimation of azaferrocene lone-pair stabilization upon coordination to borane, and suggest that pyridine is a slightly stronger sigma donor toward BH3 than either azaferrocene studied. UV-Vis spectroscopic data for the radical cation of PMAF were also obtained and compared with the UPS data.

Fachgebiet (DDC)

540 Chemie

Zitieren

ISO 690

BRUNKER, Tim J., Branka KOVAC, Konrad KOWALSKI, Walther POLIT, Rainer F. WINTER, Arnold L. RHEINGOLD, Igor NOVAK, 2012. Electronic structures of methylated azaferrocenes and their borane adducts : Photoelectron spectroscopy and electronic structure calculations. In: Dalton Transactions. 2012, 41(13), pp. 3675-3683. ISSN 1477-9226. eISSN 1477-9234. Available under: doi: 10.1039/C2DT12237E

BibTex

@article{Brunker2012-04-07Elect-21448,
  year={2012},
  doi={10.1039/C2DT12237E},
  title={Electronic structures of methylated azaferrocenes and their borane adducts : Photoelectron spectroscopy and electronic structure calculations},
  number={13},
  volume={41},
  issn={1477-9226},
  journal={Dalton Transactions},
  pages={3675--3683},
  author={Brunker, Tim J. and Kovac, Branka and Kowalski, Konrad and Polit, Walther and Winter, Rainer F. and Rheingold, Arnold L. and Novak, Igor}
}

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