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 |
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Authors: | Ante Miličević Nenad Raos |
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Affiliation: | Institute for Medical Research and Occupational Health, Unit for Analytical and Physical Chemistry, Ksaverska c. 2, P.O. Box 291, HR-10000 Zagreb, Croatia |
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Abstract: | Our two original approaches, the first based on the topological (connectivity) index 3χv 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) and diethylenetriamines (N = 8), and mixed complexes (CuLA) of amino acids and diethylenetriamines (N = 18). The stability constants of the ethylenediamine complexes were predicted “indirectly” from calibration models developed on diethylenetriamines and vice versa, and also by a more direct method using the leave-one-out procedure of cross validation (cv). By averaging all the estimates, stability constants were reproduced with a rms error of 0.56 and 0.43 log K units for diethylenetriamines and ethylenediamines, respectively. |
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Keywords: | Copper(II) chelates Ethylenediamines Diethylenetriamines Connectivity index Molecular volumes |
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