Substituent effects in the iron 2p and carbon 1s edge near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of ferrocene compounds

The Journal of Physical Chemistry. a
Edwige OteroStephen G Urquhart

Abstract

The iron 2p and carbon 1s near-edge X-ray absorption fine structure (NEXAFS) spectra of substituted ferrocene compounds (Fe(Cp-(CH3)5)2, Fe(Cp)(Cp-COOH), Fe(Cp-COOH)2, and Fe(Cp-COCH3)2) are reported and are interpreted with the aid of extended Hückel molecular orbital (EHMO) theory and density functional theory (DFT). Significant substituent effects are observed in both the Fe 2p and C 1s NEXAFS spectra. These effects can be related to the electron donating/withdrawing properties of the cyclopentadienyl ligands and their substituents as well as the presence of pi* conjugation between the cyclopentadienyl ligand and unsaturated substituents.

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Citations

Jun 15, 2017·The Journal of Physical Chemistry. a·Sahan D Perera, Stephen G Urquhart
Aug 8, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Malkanthi K KarunanandaNeal P Mankad
Feb 13, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Liang CaoChristian A Nijhuis
May 5, 2012·Chemistry : a European Journal·Andrew J AtkinsMatthias Bauer
Oct 1, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Rolf ChelmowskiChristof Wöll
Oct 27, 2017·Journal of the American Chemical Society·Zejun LiYi Xie

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