12 Nov 2021 12:00

An experimental and theoretical study of the Fe L2,3-edges

evento in modalità duale, Sala Conferenze Orio Zanetto

Seminar: An experimental and theoretical study of the Fe L2,3-edges and of the C and O K-edge XAS in cis-[(η5 -C5H5)Fe(η1 -CO)(μ-CO)]2. A curiosity driven unsuccessful study!

prof. Maurizio Casarin, Chemistry Department - University of Padova

Abstract: The relative stability of trans-[(h5 -C5H5)Fe(h1 -CO)(µ-CO)]2 (trans-I) and cis-I tautomers in vacuum and in solvents with different dielectric constants (e) has been investigated by exploiting the density functional theory (DFT). In agreement with the experimental evidence, trans-I is found more stable than cis-I in vacuum (~1.5 kcal/mol; e = 1), while the opposite is true in media with e > 7. DFT thermodynamic outcomes clearly indicate that, at the temperatures at which the gas-phase Fe L2,3-edges and the C and O K-edge X-ray absorption spectroscopy (XAS) data of I have been collected (365 – 368 K), the predominant species is trans-I (~93%). Compositions, oscillator strengths (f) and excitation energy (EE) values of cisI XAS transitions substantially mirror those of trans-I; nevertheless, the negligible contribution of the weighted cis-I f(EE) distributions to the diverse simulated XA spectra of I makes their detailed assignment useless.


Dottorato in chimica - prof.ssa Elisa Moretti


locandina e abstract 208 KB

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