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

المؤلفون المشاركون

Eroğlu, Erol
Türkkan, Baki
Palaz, Selami

المصدر

ISRN Physical Chemistry

العدد

المجلد 2012، العدد 2012 (31 ديسمبر/كانون الأول 2012)، ص ص. 1-11، 11ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2012-10-15

دولة النشر

مصر

عدد الصفحات

11

التخصصات الرئيسية

الفيزياء
الكيمياء

الملخص 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.

نمط استشهاد جمعية علماء النفس الأمريكية (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

نمط استشهاد الجمعية الأمريكية للغات الحديثة (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

نمط استشهاد الجمعية الطبية الأمريكية (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

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-458242