Naslov
Prediction of Stability Constants of Lanthanide Complexes with Amino Acids by Model Based on Connectivity Index 3χv

Autori
Miličević, Ante ; Raos, Nenad

Izvornik
Acta chimica Slovenica (1318-0207) 61 (2014), 4; 904-908

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

Ključne riječi
Lanthanide coordination; Coordination compounds; Regression models; Topological indices; Ionic radii

Sažetak
In order to model the stability of lanthanide complexes with amino acids, we used a set of 20 mono-complexes of La3+, Ce3+, Pr3+, Nd3+ and Sm3+ with glycine, alanine, valine and leucine. The quadratic model based on the 3χv index gave r = 0.978, S.E. = 0.08. The predictive power of the model was tested by splitting the initial set of complexes on training (N = 15) and test set (N = 5). This enabled the logarithm of the stability constant, log K1, of the leucine complex of neodymium(III) and all four complexes of samarium(III) to be predicted with S.E. = 0.11.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA