Naslov
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

Autori
Miličević, Ante ; Raos, Nenad

Izvornik
Polyhedron (0277-5387) 26 (2007), 13; 3350-3356

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

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

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA