cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative between cis and trans tautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS of trans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2-Reference-Cited by-同舟云学术

cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2, the poor relative between cis and trans tautomers. A theoretical study of the gas-phase Fe L3-edge and C and O K-edge XAS of trans-/cis-[(η5-C5H5)Fe(η1-CO)(μ-CO)]2

Published:2021 Issue:43 Volume:23 Page:24661-24668
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Carlotto Silvia¹²^ORCID,Casella Girolamo³^ORCID,Sambi Mauro¹⁴^ORCID,Casarin Maurizio¹²^ORCID

Affiliation:

1. Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Francesco Marzolo 1, 35131 Padova, Italy

2. Institute of Condensed Matter Chemistry and Technologies for Energy (ICMATE), National Research Council (CNR), c/o Department of Chemistry, University of Padova, via Francesco. Marzolo 1, 35131 Padova, Italy

3. Dipartimento di Scienze della Terra e del Mare, Università degli Studi di Palermo, Via Archirafi, 22, 90123 Palermo, Italy

4. Consorzio INSTM, Unità di Ricerca di Padova, Via Francesco Marzolo 1, 35131 Padova, Italy

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).

Funder

Università degli Studi di Padova

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP04105C

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