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
Joint Authors
Eroğlu, Erol
Türkkan, Baki
Palaz, Selami
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-10-15
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Quantitative structure-property relationship (QSPR) study on the acid dissociation constant, pKa 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 pKa and Kc were established with descriptors derived from AM1 calculations.
Among the obtained QSPR models of pKa presented in the study, statistically the most significant one is a four parameters linear equation with the squared correlation coefficient, R2 values of ca.
0.95 and the squared cross-validated correlation coefficient, Rcv2 values of ca.
0.89, and external the squared correlation coefficient, Rext.2 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, R2 values of ca.
0.75 and the squared cross-validated correlation coefficient, Rcv2 values of ca.
0.55, and external the squared correlation coefficient, Rext.2 values of ca.
0.81.
An analysis of descriptors that involved in the pKa models indicate that reactivity index and charge distribution related descriptors play major roles to model acid dissociation constant of ligands of N bases.
American Psychological Association (APA)
Palaz, Selami& Türkkan, Baki& Eroğlu, Erol. 2012. 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. ISRN Physical Chemistry،Vol. 2012, no. 2012, pp.1-11.
https://search.emarefa.net/detail/BIM-458242
Modern Language Association (MLA)
Palaz, Selami…[et al.]. 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. ISRN Physical Chemistry No. 2012 (2012), pp.1-11.
https://search.emarefa.net/detail/BIM-458242
American Medical Association (AMA)
Palaz, Selami& Türkkan, Baki& Eroğlu, Erol. 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. ISRN Physical Chemistry. 2012. Vol. 2012, no. 2012, pp.1-11.
https://search.emarefa.net/detail/BIM-458242
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-458242