EQNMR - A COMPUTER-PROGRAM FOR THE CALCULATION OF STABILITY-CONSTANTS FROM NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFT DATA

A computer program has been elaborated which uses the complexation-induced displacements of NMR chemical shifts to calculate the stability constants for the general reaction (i) which gives the generalised stability constant (ii). The program can deal with data from a wide variety of reactions including proton mM + nL + jH half arrow right over half arrow left M(m)H(j)L(n) (i) beta(mjn) = [M(m)H(j)L(n)]/[M]m[H]j[L]n (ii) equilibria, metal-ion hydrolysis and metal-ligand interactions. It can also deal with situations where both ligand proton equilibria and complex-formation reactions must be considered.