[en] Electrospray mass spectrometry ; Quantum calculation ; Host-guest interaction
[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.
Laboratoire de Spectrométrie de Masse, Université de Liège
Services fédéraux des affaires scientifiques techniques et culturelles (PAI n°P4/03) ; Fonds de la Recherche Scientifique Médicale (contrat n° 3.4531.92)