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

ISRN Physical Chemistry

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

Physics
Chemistry

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