Comparison of Two Methods for the Estimation of Stability of Copper(II) Bis-Complexes with Aromatic Ligands Relevant to Alzheimer’s Disease

Miličević, Ante; Raos, Nenad

doi:10.2478/10004-1254-64-2013-2418

Abstract

In order to compare the density functional theory (DFT) and the method with the molecular valence connectivity index of the 3rd order (³χ^v) in the estimation of stability constants log β₂, we used copper(II) complexes with thioflavin-based intercalation compounds designed for application in Alzheimer’s disease. Correlation of ten log β₂ values calculated by DFT with ³χ^v yielded r=0.988 and S.E.=0.85. The correlations of indices I_NG, HOMA and ³χ^v with log β₂, and the intercorrelations between the indices revealed the crucial influence of ³χ^v on the prediction of the stability of these complexes.

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Comparison of Two Methods for the Estimation of Stability of Copper(II) Bis-Complexes with Aromatic Ligands Relevant to Alzheimer’s Disease

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