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• W2026646729 abstract "Abstract Our two original approaches, the first based on the topological (connectivity) index 3 χ 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) 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. Stability constants of the 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." @default.
• W2026646729 created "2016-06-24" @default.
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• W2026646729 date "2007-08-01" @default.
• W2026646729 modified "2023-09-26" @default.
• W2026646729 title "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" @default.
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• W2026646729 doi "https://doi.org/10.1016/j.poly.2007.03.050" @default.
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