EQNMR: a computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data

Abstract

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 ⇌ M_mH_jL_n(i), β_mjn=[M_mH_jL_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.