Generalization of the CCS-Mass equation to account for variations in molecular density in an Iron-Ligand complex growing system

Generalization of the CCS-Mass equation to account for variations in molecular density in an Iron-Ligand complex growing system | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL Rapid Communications in Mass Spectrometry This is a preprint and has not been peer reviewed. Data may be preliminary. 28 December 2024 V1 Latest version Share on Generalization of the CCS-Mass equation to account for variations in molecular density in an Iron-Ligand complex growing system Authors : Kune Christopher 0000-0002-3010-8173 , Johann Far , Rappe Sophie , Haler Jean , Demonceau Albert , Lionel Delaude , Gauthier Eppe , and Edwin De Pauw 0000-0003-3475-1315 [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.173542784.45424368/v1 356 views 195 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract In this work, the CCS-mass trends of ion mobility-derived collision cross section (IM-derived CCS) of negatively and singly charged iron metal center (Fe(II) and Fe(III)) coordinated with 3 or 4 ligands being halides or carboxylate generated by electrospray operating in negative ionization mode have been reported. The CCS-mass trends were fitted using the equation CCS = A × mass pow (where A is an apparent density parameter and pow is an apparent rotationally averaged shape parameters). The value of the pow parameter is generally between 0.5 to 1, where 2/3 corresponds to the pow value describing a spherical shape as sensed by ion mobility. 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. The latter find their physical meaning in terms of inhomogeneous mass distribution within the rotationally averaged volume of the iron-ligands complex ions. By acquiring the CCS-mass trend of iron-halide and iron-carboxylate complexes, it was possible to predict the IM-derived CCS and the CCS-mass trends of any combination of iron-halides/carboxylates complexes. The results show no differences in trend between planar trigonal and tetrahedral geometries according to valence shell electron pair repulsion (VSEPR) theory (Gillespie-Nyholm models) Supplementary Material File (inorganiques soumission.docx) Download 858.43 KB Information & Authors Information Version history V1 Version 1 28 December 2024 Copyright This work is licensed under a Non Exclusive No Reuse License. Collection Rapid Communications in Mass Spectrometry Keywords apparent density ccs-mass trends inorganic complexes ion mobility Authors Affiliations Kune Christopher 0000-0002-3010-8173 Universite de Liege Unite de Recherche MolSys View all articles by this author Johann Far Universite de Liege Unite de Recherche MolSys View all articles by this author Rappe Sophie Universite de Liege Unite de Recherche MolSys View all articles by this author Haler Jean Universite de Liege Unite de Recherche MolSys View all articles by this author Demonceau Albert Universite de Liege Unite de Recherche MolSys View all articles by this author Lionel Delaude Universite de Liege Unite de Recherche MolSys View all articles by this author Gauthier Eppe Universite de Liege Unite de Recherche MolSys View all articles by this author Edwin De Pauw 0000-0003-3475-1315 [email protected] Universite de Liege Unite de Recherche MolSys View all articles by this author Metrics & Citations Metrics Article Usage 356 views 195 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Kune Christopher, Johann Far, Rappe Sophie, et al. Generalization of the CCS-Mass equation to account for variations in molecular density in an Iron-Ligand complex growing system. Authorea . 28 December 2024. DOI: https://doi.org/10.22541/au.173542784.45424368/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . 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