engleski

Estimation of stability constants of copper(II) chelates with triamines and their mixed complexes with amino acids by using topological indices and the overlapping spheres method

Two our original approaches, the first based on topological (connectivity) index 3χ v and the second based on the model of overlapping spheres (OS), were applied for the estimation of stability constants of copper(II) complexes (CuL) with ethylenediamines (N=14), diethylenetriamines (N=8), and mixed complexes (CuLA) of amino acids and diethylenetriamines (N=18). The stability constants of ethylenediamine complexes were predicted “ indirectly” from calibration models developed on diethylenetriamines and vice versa, and also by more direct method using the leave-one-out procedure of cross validation (cv). By averaging all the estimates, stability constants were reproduced with the rms error of 0.56 and 0.43 log K units for diethylenetriamines and ethylenediamines, resp. Stability constants of mixed complexes (CuLA) were estimated with S.E.cv= 0.69 log K units (the best linear regression) and S.E.cv= 0.53 log K units (the best binomial regression). The best bivariate regression with the indicator variable (In = 1 for CuLA, In = 0 for CuL), combining stability constants of CuL and CuLA, gave S.E.cv= 0.67 log K units.

Copper(II) chelates; ethylenediamines; diethylenetriamines; connectivity index; molecular volumes

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