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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 43(23), p. 24661-24668, 2021

DOI: 10.1039/d1cp04105c

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cis-[(η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)Fe(η<sup>1</sup>-CO)(μ-CO)]<sub>2</sub>, the poor relative between cis and trans tautomers. A theoretical study of the gas-phase Fe L<sub>3</sub>-edge and C and O K-edge XAS of trans-/cis-[(η<sup>5</sup>-C<sub>5</sub>H<sub>5</sub>)Fe(η<sup>1</sup>-CO)(μ-CO)]<sub>2</sub>

Journal article published in 2021 by Silvia Carlotto ORCID, Girolamo Casella ORCID, Mauro Sambi ORCID, Maurizio Casarin ORCID
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This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The relative stability of trans-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2 (trans-I) and cis-I tautomers in a vacuum and in solvents with different dielectric constants (ε) has been investigated by exploiting density functional theory (DFT).