CONSTEQ – A PROGRAM FOR THE CALCULATION OF THE EQUILIBRIUM CONSTANTS USING SPECTROSCOPIC DATA

C. Floare, F. Balibanu, M. Bogdan

National Institute for Research and Development of Isotopic and Molecular Technologies, Cluj-Napoca, Romania

When working in the field of host-guest supramolecular chemistry in order to quantitatively appreciate the complex formation, the association constants have to be determined. For this purpose, in this contribution, a non-linear least square curve-fitting program, CONSTEQ, developed in our group, is presented. The program produces one single K value for the whole process, using the NMR chemical shift variations as a function of guest or host concentrations. The program is quite flexible since up to a total of 15 guest and host NMR lines can be used in the fitting procedure. It provides also the chemical shift values of the NMR lines in the pure complex.