Fluoroquinolone Antibiotic Adsorption on the Functional C70 Fullerenes: A Computational Insight on Adsorbent Applications

Abstract

Fluoroquinolone (FQ) adsorption on functional (Ca-, Fe-, Mg- and Zn-doped) C70 fullerenes was investigated for the first time by density functional theory (DFT). Mg, Ca, Fe, and Zn doping were found to enhance sensitivity to the FQ. The adsorption energies of functional C70 fullerenes after the FQ adsorption were found in the range of 23 – 37 kcal.mol-1. The UV-Vis spectra after the FQ adsorption showed a red shift in Ca- and Fe-doped C70 fullerenes but indicated a blue shift in Mg- and Zn-doped C70 fullerenes. The FQ adsorption significantly lowered the LUMOs in the Fe-doped C70 fullerene. The Fe-doped C70 fullerene also caused a notable decrease in band gap energy after the FQ adsorption. Thus, Fe doping significantly increased the electrical conductivity, enabling the detection of the FQ antibiotic on C70 fullerene. The results revealed that Fe-doped C70 fullerene may be a suitable adsorbent for the FQ antibiotic.

Keywords

• DFT
• Fullerenes
• Fluoroquinolone
• Adsorbent

Ethical Statement

The study is complied with research and publication ethics.

Thanks

The numerical calculations reported were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Centre (TRUBA resources), Türkiye.

Fonksiyonel C70 Fullerenlerde Florokinolon Antibiyotik Adsorpsiyonu: Adsorban Uygulamalarına İlişkin Hesaplamalı Bir Bakış

Abstract

Fonksiyonel (Ca-, Fe-, Mg- ve Zn katkılı) C70 fullerenlerinde florokinolon (FQ) adsorpsiyonu ilk kez yoğunluk fonksiyonel teorisi (DFT) ile araştırıldı. Mg, Ca, Fe ve Zn katkılarının FQ'ya duyarlılığı arttırdığı bulundu. FQ adsorpsiyonundan sonra fonksiyonel C70 fullerenlerinin adsorpsiyon enerjileri 23 – 37 kcal.mol-1 aralığında bulundu. FQ adsorpsiyonundan sonra UV-Vis spektrumları Ca- ve Fe katkılı C70 fullerenlerinde kırmızıya kayma gösterirken, Mg- ve Zn katkılı C70 fullerenlerinde maviye kayma gösterdi. FQ adsorpsiyonu, Fe katkılı C70 fullerenindeki LUMO'ları önemli ölçüde düşürdü. Fe katkılı C70 fulleren ayrıca FQ adsorpsiyonundan sonra bant aralığı enerjisinde önemli bir azalmaya neden oldu. Böylece, Fe dopingi elektriksel iletkenliği önemli ölçüde artırarak FQ antibiyotiğinin C70 fulleren üzerinde tespit edilmesini sağladı. Sonuçlar, Fe katkılı C70 fullereninin FQ antibiyotiği için uygun bir adsorban olabileceğini ortaya koydu.

Keywords

• Fulleren
• florokinolon
• adsorbent
• adsorbent
• DFT
• DFT

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