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Quantitative structure-property relationship (QSPR) study on the acid dissociation constant, p Ka  of various 22 N-base ligands including pyridines, pyrimidines, purines, and quinolines has been carried out using Codessa Pro methodology and software. In addition, the formation constant,  Kc  of these ligands with Pt(II)(  bpy  )   2        2  +(bpy = 2,2′-bipyridine) ion has also been modelled with the same methodology. Linear regression QSPR models of p Ka  and  Kc  were established with descriptors derived from AM1 calculations. Among the obtained QSPR models of p Ka  presented in the study, statistically the most significant one is a four parameters linear equation with the squared correlation coefficient,R    2values of ca. 0.95 and the squared cross-validated correlation coefficient,R    c  v    2values of ca. 0.89, and external the squared correlation coefficient,R    ext  .    2values of ca. 0.97. Statistically the most significant QSPR model of  Kc  is also a four parameters linear equation with the squared correlation coefficient,R    2values of ca. 0.75 and the squared cross-validated correlation coefficient,R    c  v    2values of ca. 0.55, and external the squared correlation coefficient,R    ext  .    2values of ca. 0.81. An analysis of descriptors that involved in the p Ka  models indicate that reactivity index and charge distribution related descriptors play major roles to model acid dissociation constant of ligands of N bases.

isrn physical chemistry

A QSPR Study for the Prediction of the p<i>Ka</i> of N-Base Ligands and Formation Constant <i>Kc</i> of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors

A QSPR Study for the Prediction of the pKa of N-Base Ligands and Formation Constant Kc of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors