ORBi: Collette Caroline - Qualitative Comparison between the Quantum Calculations and Electrospray Mass Spectra of Complexes of Polyammonium Macrotricyclic Ligands with Dicarboxylic Acids

Reference : Qualitative Comparison between the Quantum Calculations and Electrospray Mass Spectra of...


	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Chemistry
	To cite this reference:	http://hdl.handle.net/2268/706

Title :	Qualitative Comparison between the Quantum Calculations and Electrospray Mass Spectra of Complexes of Polyammonium Macrotricyclic Ligands with Dicarboxylic Acids
Language :	English
Author, co-author :	Collette, Caroline [Université de Liège - ULg >Département de Chimie >Laboratoire de Spectrométrie de Masse >]
	Dehareng, Dominique [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
	De Pauw, Edwin [Université de Liège - ULg > > Chimie physique, spectrométrie de masse >]
	Dive, Georges [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Publication date :	Mar-2001
Journal title :	Journal of the American Society for Mass Spectrometry
Publisher :	Elsevier
Volume :	12
Issue/season :	3
Pages :	304-16
Peer reviewed :	Yes (verified by ORBi)
Audience :	International
ISSN :	1044-0305
City :	Amsterdam
Country :	Netherlands
Keywords :	[en] Electrospray mass spectrometry ; Quantum calculation ; Host-guest interaction
Abstract :	[en] The host-guest interactions play a very important role in chemical and biological processes. It is therefore important to be able to characterize these complexes. Electrospray mass spectrometry can be used to characterize the complex formation. It provides information on the mass and the charge of these ionic complexes. In this article, we show that the use of ab initio and semiempirical calculations, in addition to the results obtained by electrospray mass spectrometry, reveal to be a promising tool for the study of these noncovalent complexes. In this article, host-guest complexes formed by macropolycyclic polyammonium host molecules and dicarboxylic acids are studied.
Research units :	Laboratoire de Spectrométrie de Masse, Université de Liège
Funders :	Services fédéraux des affaires scientifiques techniques et culturelles (PAI n°P4/03) ; Fonds de la Recherche Scientifique Médicale (contrat n° 3.4531.92)
Target :	Researchers
Permalink :	http://hdl.handle.net/2268/706
DOI :	10.1016/S1044-0305(00)00228-2

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