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• W2106203863 abstract "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)<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:msub><mml:mrow><mml:mo stretchy=false>(</mml:mo><mml:mtext>bpy</mml:mtext><mml:mo stretchy=false>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msup><mml:mtext> </mml:mtext><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math> (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, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mrow><mml:msup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math> values of ca. 0.95 and the squared cross-validated correlation coefficient, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mrow><mml:msubsup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mrow><mml:mtext mathvariant=normal>c</mml:mtext><mml:mtext mathvariant=normal>v</mml:mtext></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:math> values of ca. 0.89, and external the squared correlation coefficient, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mrow><mml:msubsup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mrow><mml:mtext>ext</mml:mtext><mml:mo>.</mml:mo></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:math> values of ca. 0.97. Statistically the most significant QSPR model of Kc is also a four parameters linear equation with the squared correlation coefficient, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M5><mml:mrow><mml:msup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math> values of ca. 0.75 and the squared cross-validated correlation coefficient, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M6><mml:mrow><mml:msubsup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mrow><mml:mtext mathvariant=normal>c</mml:mtext><mml:mtext mathvariant=normal>v</mml:mtext></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:math> values of ca. 0.55, and external the squared correlation coefficient, <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M7><mml:mrow><mml:msubsup><mml:mrow><mml:mi>R</mml:mi></mml:mrow><mml:mrow><mml:mtext>ext</mml:mtext><mml:mo>.</mml:mo></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msubsup></mml:mrow></mml:math> values 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." @default.
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• W2106203863 date "2012-10-15" @default.
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• W2106203863 title "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" @default.
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