Jozef Hodyl PhD Thesis - Theses - Flinders University

APPENDIX ABINDING CONSTANT DETERMINATIONPROCEDURESA.1. Outline of the theory used in determination of bindingconstants using 1H NMR titration experiments. 186To obtain the binding constants, K, for the host-guest combinations that have beenreported the chemical shift data obtained in the 1 H NMR titration experimentsoutlined in Chapter 3 were subjected to a non-linear least squares curve fittinganalysis. This was achieved using a procedure written by Dr. A. K. W. Stephens ofthe Flinders University of South Australia, utilising the Igor data analysissoftware. 186The binding constant K, which is sought, pertains to the following equilibrium:H + GKHG(1.1)where K = HG / H x GH is the free binary receptor complex (host) concentration, and G is the free guestconcentration. HG is the concentration of the ternary (host-guest) complex.The total amount of host present (H T ) is given by the formula:H T = HG + H (1.2),Likewise, G T is the total concentration of guest present in solution, and correspondsto:G T = HG + G (1.3),Therefore, equation (1.1) can be rewritten using equations 1.2 and 1.3 as:K =G T - G(H T - G T + G) x G(1.4)154