Gas-phase structure of polymer ions: Tying together theoretical approaches and ion mobility spectrometry.

Data fittings; Dispersity; Gas-phase structures; Gaseous ions; Physico - chemical parameters; Spatial structure; Structural parameter; Synthetic polymers; Theoretical approach; Analytical Chemistry; Biochemistry, Genetics and Molecular Biology (all); General Biochemistry, Genetics and Molecular Biology; Polymer chemistry; Mass spectrometry; Ion mobility; Density functional theory; Molecular dynamics

Abstract :

An increasing number of studies take advantage of ion mobility spectrometry (IMS) coupled to mass spectrometry (IMS-MS) to investigate the spatial structure of gaseous ions. Synthetic polymers occupy a unique place in the field of IMS-MS. Indeed, due to their intrinsic dispersity, they offer a broad range of homologous ions with different lengths. To help rationalize experimental data, various theoretical approaches have been described. First, the study of trend lines is proposed to derive physicochemical and structural parameters. However, the evaluation of data fitting reflects the overall behavior of the ions without reflecting specific information on their conformation. Atomistic simulations constitute another approach that provide accurate information about the ion shape. The overall scope of this review is dedicated to the synergy between IMS-MS and theoretical approaches, including computational chemistry, demonstrating the essential role they play to fully understand/interpret IMS-MS data.

Research center :

CIRMAP - Centre d'Innovation et de Recherche en Matériaux Polymères
CISMA - Centre Interdisciplinaire de Spectrométrie de Masse

Disciplines :

Chemistry
Chemistry

Author, co-author :

Duez, Quentin ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques ; Université de Mons - UMONS

Hoyas, Sébastien ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux ; UMONS - Université de Mons [BE] > Service de Synthèse et spectrométrie de masse organiques

Josse, Thomas ; Université de Mons - UMONS ; Materia Nova-R&D Center, Mons, Belgium

Gerbaux, Pascal ; Université de Mons - UMONS

Cornil, Jérôme ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux

De winter, Julien ; Université de Mons - UMONS > Faculté des Sciences > Service de Synthèse et spectrométrie de masse organiques

Language :

English

Title :

Gas-phase structure of polymer ions: Tying together theoretical approaches and ion mobility spectrometry.

Publication date :

23 May 2023

Journal title :

Mass Spectrometry Reviews

ISSN :

0277-7037

eISSN :

1098-2787

Publisher :

John Wiley & Sons, Hoboken, United States - New Jersey

Volume :

Issue :

Pages :

1129 - 1151

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://onlinelibrary.wiley.com/doi/pdf/10.1002/mas.21745

Research unit :

S836 - Synthèse et spectrométrie de masse organiques
S816 - Matériaux Polymères et Composites
S817 - Chimie des matériaux nouveaux

Research institute :

R400 - Institut de Recherche en Science et Ingénierie des Matériaux
R100 - Institut des Biosciences

Funding text :

Quentin Duez thanks the FNRS for his PhD grant. Sébastien Hoyas thanks the “Fonds pour la Recherche Industrielle et Agricole” for his PhD grant. Jérôme Cornil is a FNRS research fellow.

Available on ORBi UMONS :

since 03 July 2023

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