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Research Article

A Comparative DFT and AM1 Study on the Ionization Constants and Electronic Properties of Schiff Base Derivatives

Authors

  • Yosef Othman Homeda Department of Chemistry, College of Education for Pure Sciences, Tikrit University, Iraq https://orcid.org/0009-0008-0561-688X

    yosef.a.homeda@tu.edu.iq

  • Ahmed Saleh Yaseen Department of Chemistry, College of Education for Pure Sciences, Tikrit University, Iraq
  • Saif Enad Ahmed Department of Chemistry, College of Sciences, Tikrit University, Iraq
  • Idrees Shaban Hassan Aljubory Open College of Education, Kirkuk Education Directorate, Iraq

Abstract

It has been studied of organic compounds was using quantum mechanics. This research included the study of factors (inductive effect and steric hindrance) that influence the structural conformations of a number of alicyclic compounds. The summary of the obtained results showed that these methods have high efficiency for this type of calculation. The variables in the developed equation were then tested to calculate the chemical shift of compounds with structures similar to those used in the study but not used in the regression analysis, which supports the accuracy of the variables selected to accomplish this study. Two methods were used for the study: AM1(R= 0.948) and DFT (R = 0.984). The DFT method showed greater superiority and accuracy in calculations and a closer match with the experimental values. If the value of the correlation coefficient for the difference between the PKa practical and Pka theoretical values ​​between the two methods is (DFT R² = 0.8513, AM1 R² = 0.3808) observe that the values ​​of method (DFT) are higher than the values ​​of method (AM1).

Keywords:

AM1 Chemical Shift DFT Factors Method Quantum

Article information

Journal

Journal of Medical Science, Biology, and Chemistry

Volume (Issue)

2(2), (2025)

Pages

267-275

Published

25-11-2025

How to Cite

Homeda, Y. O., Yaseen, A. S., Ahmed, S. E., & Aljubory, I. S. H. (2025). A Comparative DFT and AM1 Study on the Ionization Constants and Electronic Properties of Schiff Base Derivatives. Journal of Medical Science, Biology, and Chemistry, 2(2), 267-275. https://doi.org/10.69739/jmsbc.v2i2.1202

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