Qualitative Comparison between the Quantum Calculations and Electrospray Mass Spectra of Complexes of Polyammonium Macrotricyclic Ligands with Dicarboxylic Acids
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 Center/Unit :
Laboratoire de Spectrométrie de Masse, Université de Liège
Disciplines :
Chemistry
Author, co-author :
Collette, Caroline ; Université de Liège - ULiège > Département de Chimie > Laboratoire de Spectrométrie de Masse
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
De Pauw, Edwin ; Université de Liège - ULiège > Chimie physique, spectrométrie de masse
Dive, Georges ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
Qualitative Comparison between the Quantum Calculations and Electrospray Mass Spectra of Complexes of Polyammonium Macrotricyclic Ligands with Dicarboxylic Acids
Publication date :
March 2001
Journal title :
Journal of the American Society for Mass Spectrometry
ISSN :
1044-0305
eISSN :
1879-1123
Publisher :
Elsevier, Amsterdam, Netherlands
Volume :
12
Issue :
3
Pages :
304-16
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
Services fédéraux des affaires scientifiques techniques et culturelles (PAI n°P4/03) Fonds de la Recherche Scientifique Médicale (contrat n° 3.4531.92)
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