Electron Spin Resonance Spectrum Simulations of Possible Radicals of the Ketoprofen Molecule

Year 2023, Volume: 12 Issue: 4, 75 - 80, 28.12.2023

Halil Uğur Taşdemir , Ercan Türkkan

https://doi.org/10.46810/tdfd.1251442

Abstract

In this study, the molecular structure of Ketoprofen molecule, which is the drug active ingredient , was revealed by using the Density Functional Theory method and the Molecular Mechanical Force Field method. First of all, conformational space scanning in the Ketoprofen molecule was performed by the Molecular Mechanical Force Field method. The most stable structure of the ketoprofen molecule was found with the help of the Density Functional Theory method. The geometry parameters of the ketoprofen molecule and the Nuclear Magnetic Resonance parameters were calculated with the help of the Density Functional Theory method. Possible radicals were modeled using the most stable structure of the ketoprofen molecule. Electron Spin Resonance parameters of these possible radicals were calculated with the Density Functions Theory method. The calculated Electron Spin Resonance parameters were used in the JEOL IsoSimu/Fa Version 2.2.0 simulation program and theoretical Electron Spin Resonance spectra of possible radicals were obtained.

Keywords

Electron Spin Resonance,, Density Functional Theory, Ketoprofen, Radical Simulations

Thanks

This study was presented as a abstract at the 33rd Physics Congress of the Turkish Physical Society.

Ketoprofen Molekülünün Olası Radikallerine ait Elektron Spin Rezonans Spektrum Simülasyonları

Abstract

Bu çalışmada Ketoprofen molekülünün moleküler yapısı Yoğunluk Fonksiyonelleri Teorisi metodu ve Moleküler Mekanik Kuvvet Alanları yöntemi kullanılarak açığa çıkarılmıştır. Öncelikle Ketoprofen molekülünün konformasyonel uzay taraması Moleküler Mekanik Kuvvet Alanları metodu kullanılarak gerçekleştirilmiştir. Ketoprofen molekülünün en kararlı yapısı Yoğunluk Fonksiyonelleri Teorisi metodu yardımıyla bulunmuştur. Ketoprofen molekülünün geometri parametreleri ve Nükleer Manyetik Rezonans parametreleri, Yoğunluk Fonksiyonel Teorisi yöntemi yardımıyla hesaplanmıştır. Olası radikaller, ketoprofen molekülünün en kararlı yapısı kullanılarak modellenmiştir. Bu olası radikallerin Elektron Spin Rezonans parametreleri Yoğunluk Fonksiyonları Teorisi yöntemi ile hesaplanmıştır. Hesaplanan Elektron Spin Rezonans parametreleri JEOL IsoSimu/Fa Versiyon 2.2.0 simülasyon programında kullanılmış ve olası radikallerin teorik Elektron Spin Rezonans spektrumları elde edilmiştir.

Keywords

Elektron Spin Rezoanans, Yoğunluk Fonksiyonelleri Teorisi, Ketoprofen, Radikal Simülasyonları

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