DETERMINATION OF THE ASSOCIATION CONSTANT OF STRONGLY BONDED HOST-GUEST SYSTEMS BY MULTIVARIATE REGRESSION OF INFRARED SPECTROSCOPIC DATA

Citation
Jwm. Nissink et al., DETERMINATION OF THE ASSOCIATION CONSTANT OF STRONGLY BONDED HOST-GUEST SYSTEMS BY MULTIVARIATE REGRESSION OF INFRARED SPECTROSCOPIC DATA, Journal of the Chemical Society. Perkin transactions. II (Print), (7), 1998, pp. 1671-1675
Citations number
25
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Chemistry Physical","Chemistry Inorganic & Nuclear
ISSN journal
0300-9580
Issue
7
Year of publication
1998
Pages
1671 - 1675
Database
ISI
SICI code
0300-9580(1998):7<1671:DOTACO>2.0.ZU;2-Y
Abstract
A new method applying infrared spectroscopy in combination with multiv ariate regression for the determination of association constants has b een developed to overcome the sensitivity problems arising when strong ly associating complexes are investigated by NMR or W-VIS methods. A c oncentration profile for the complex is derived by correction of multi variate regression data. Subsequent iterative fitting of the corrected data yields the association constant, The regression part is not inte grated in the process of the association constant determination itself . Separating data treatment from the actual fitting procedure offers a means of evaluating the quality of the data set and the order of asso ciation before the actual calculation of the association constant. Fur thermore, the method of regression can be varied and the applicability of the selected method can be assessed from the data-regression outpu t. From simulated data, it is estimated that an association constant r ange of 10(2)-10(6) M-1 can be determined when measuring at millimolar concentration levels. Examples are shown for halide complexation of a thiourea compound and a urea-substituted resorcinarene cavitand.