Effect of the Al Doping on the Sensing Behaviour of Carbon Nanotubes Toward Carbazochrome: a Computational Study

Year 2022, Volume: 22 Issue: 6, 1279 - 1289, 28.12.2022

Fatma Genç , Fatma Kandemirli

https://doi.org/10.35414/akufemubid.1139039

Abstract

In the current report, the interaction of Al-doped carbon nanotubes (CNT) with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with the M06-2X functional and 6-31G* basis set. The global index including frontier molecular orbital energies, hardness, softness, chemical Gibbs energies and some parameters and NLO properties of Carbazochrome, Al doped CNT and complexes formed between their were calculated and evaluated. Electron localization function (ELF) calculations were performed to validate the essence of the formed bonding model progress along the interaction. It is obtained that polarizability of the complex are bigger than those of Carbazochrome and Al doped CNT. According to the maximum electron flow index, the electrophilicity power is increased by increasing the chemical potential, the decreasing chemical hardness. All obtained complexes are exergonic and thus thermodynamically favorable

Keywords

Carbazochrome, Al doped CNT, Electron Localization Function (ELF), Computational Study

Al Doplu Karbon Nanotüplerin Karbazokroma Karşı Algılama Etkisi: Hesaplamalı Bir Çalışma

Abstract

Bu çalışmada, Al doplu karbon nanotüplerin (CNT)'nin anti-hemorajik veya hemostatik bir ajan olan karbazokrom ile etkileşimi, M06-2X fonksiyonel ve 6-31G* temel seti ile araştırıldı. Karbazokrom molekülü, Al doplu CNT ve aralarında oluşan komplekslerin sınır moleküler orbital enerjileri, sertlik, yumuşaklık, kimyasal Gibbs enerjisi gibi bazı parametreler ile NLO özelliklerini içeren global indeks hesaplandı ve değerlendirildi. Etkileşim boyunca oluşturulan bağ modeli ilerlemesinin özünü doğrulamak için elektron lokalizasyon fonksiyonu (ELF) hesaplamaları yapıldı. Kompleksin polarizebilitesinin Karbazokrom ve Al doplu CNT'den daha büyük olduğu elde edilmiştir. Maksimum elektron akış indeksine göre, artan kimyasal potansiyel ve azalan kimyasal sertlik ile elektrofilik gücü artar. Elde edilen tüm kompleksler ekzergoniktir ve bu nedenle termodinamik olarak uygundur.

Keywords

Karbazokrom, Hesaplamalı Çalışma, Al doped CNT, Elektron Lokalizasyon Fonksiyonu (ELF)

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