Generalization of the CCS-Mass Equation to Account for Variations in Molecular Density in an Iron-Ligand Complex Growing System.

Kune, Christopher; Far, Johann; Rappe, Sophie; Haler, Jean; Demonceau, Albert; Delaude, Lionel; Eppe, Gauthier; De Pauw, Edwin

doi:10.1002/rcm.10042

Article (Scientific journals)

Generalization of the CCS-Mass Equation to Account for Variations in Molecular Density in an Iron-Ligand Complex Growing System.

Kune, Christopher; Far, Johann; Rappe, Sophie et al.

2025 • In Rapid Communications in Mass Spectrometry, p. 10042

Peer Reviewed verified by ORBi

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https://hdl.handle.net/2268/330570

DOI
10.1002/rcm.10042

PubMed
40211889

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Keywords :

CCS‐Mass Trends; Inorganic complexes; Ion Mobility; apparent density

Abstract :

[en] [en] RATIONALE: In this work, the CCS-mass trends equation has been revisited to consider apparent changes in the ion density. METHODS: The ion mobility-derived collision cross section (IM-derived CCS) of negatively, single-charged Fe(II) and Fe (III) metal centers coordinated with three or four halide or linear alkyl carboxylate ligands generated by electrospray operating in the negative ionization mode were obtained using a T-wave mobility cell. RESULTS: The CCS-mass trends were fitted using the equation CCS = A × massPow (where A is an apparent density parameter and Pow is a shape parameter). Iron-halide complexes led to Pow parameters well below the typical limit of 0.5, which could only be explained by refining the fitting equation using a linear combination of these A and Pow parameters. Their physical meaning is described in terms of mass distribution within the volume of the iron-ligand complex ions. CONCLUSIONS: The analysis of the CCS-mass trend of iron-halide and iron-carboxylate complexes allows us to predict the IM-derived CCS and the CCS-mass trends of combinations of iron-halide/carboxylate complexes. The results show no differences in trend between planar trigonal and tetrahedral geometries as described by the valence shell electron pair repulsion (VSEPR) theory.

Disciplines :

Chemistry

Author, co-author :

Kune, Christopher ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.)

Far, Johann ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique

Rappe, Sophie ; Université de Liège - ULiège > Département de chimie (sciences)

Haler, Jean ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie analytique inorganique

Demonceau, Albert ; Université de Liège - ULiège > Département de chimie (sciences)

Delaude, Lionel ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie organométallique et catalyse homogène

Eppe, Gauthier ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de spectrométrie de masse (L.S.M.)

De Pauw, Edwin ; Université de Liège - ULiège > Département de chimie (sciences)

Language :

English

Title :

Generalization of the CCS-Mass Equation to Account for Variations in Molecular Density in an Iron-Ligand Complex Growing System.

Publication date :

11 April 2025

Journal title :

Rapid Communications in Mass Spectrometry

ISSN :

0951-4198

eISSN :

1097-0231

Special issue title :

special issue in honnor of Pr Jean-Francois Muller

Pages :

e10042

Peer reviewed :

Peer Reviewed verified by ORBi

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique

Funding text :

co-funded by the Université de Liège

Commentary :

Supporting information: https://www.webofscience.com/api/gateway/wos/peer-review/10.1002/rcm.10042

Available on ORBi :

since 11 April 2025

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