Research Article
Effect of the Al Doping on the Sensing Behaviour of Carbon Nanotubes Toward Carbazochrome: a Computational Study
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
References
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- Zheng, Z., Xiao-Han, Y., Zi-Wen, T., Han-Ru, X. , Kai, L. , Guang-Ying, C., Zheng-Rong, M., Shui-Xing, W., Zhi- Gang, N. and Gao-Nan, L., 2019. Synthesis and Characterization of High-Efficiency Red Phosphorescent Iridium(III) Complexes with 1-(4-(Trifluoromethyl)phenyl)isoquinoline Ligand. Acta Chimica Slovenica, 66(4), 978-986.
Year 2022,
Volume: 22 Issue: 6, 1279 - 1289, 28.12.2022
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.
References
- Duverger, E., Gharbi, T., Delabrousse, E. and Picaud, F., 2014. Quantum study of boron nitride nanotubes functionalized with anticancer molecules. Physical Chemistry Chemical Physics, 16, 18425-18432.
- Frisch, M.J., et al, 2009. Gaussian Inc., Wallingford CT.
- Genç, F., Kandemirli, S.G. and Kandemirli, F., 2021. Theoretical B3LYP study on electronic structure of contrast agent iopamidol. Acta Chimica Slovenica, 68(2), 320-331.
- Genç, F., Bsehen, H., Kandemirli, F., 2022. Quantum Chemical Studies of Carbazochrome Molecule. Journal of the Chemical Society of Pakistan, 44(2), 109.
- Hazrati, M.K., Nasser, L., Hadipour, N.L., 2016. Adsorption behavior of 5-fluorouracil on pristine, B-, Si-, and Al-doped C60 fullerenes: A first-principles study, Physics Letters A, 380(7–8), 937-941.
- Hoseininezhad-Namin, M.S., Pargolghasemi, P., Alimohammadi, S., Rad, AS. and Taqavi, L., 2017. Quantum Chemical Study on the adsorption of metformin drug on the surface of pristine, Si- and Al-doped (5, 5) SWCNTs. Physica E:Low-dimensional Systems and Nanostructures, 90, 204-213.
- Huang, H.C., Barua, S., Sharma, G., Dey, S.K. and Rege, K., 2011.Inorganic nanoparticles for cancer imaging and therapy. Journal of Controlled Release, 155(3), 344-357.
- Iijima, S., 1991. Helical microtubules of graphitic carbon. Nature, 354, 56–58.
- Lu, T., and Chen, F. 2012. Multiwfn: A multifunctional wavefunction analyser. Journal of Computational Chemistry, 33(5), 580–592.
- Monajjemi, M. and Boggs, J.E., 2013. The Journal of Physical Chemistry, 117(7), 1670.-1684.
- Monajjemi, M., Najafpour, J. and Mollaamin, F., 2013. (3,3)4 Armchair Carbon Nanotube in Connection with PNP and NPN Junctions: Ab Initio and DFT- Based Studies. Fullerenes, Nanotubes and Carbon Nanostructures, 21(3), 213-232.
- Mulliken, R. S., 1833(1955). Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I. The Journal of Chemical Physics, 23(10),–1840.
- Odame, F., 2018. DFT Study of the Reaction Mechanism of N-(Carbomylcarbamothioyl) Benzamide. Acta Chimica Slovenica, 65, 328–332.
- Pearson, R.G., 1995. The HSAB Principle-more quantitative aspects. Inorganica Chimica Acta, 240(1-2), 93-98.
- Pearson, R.G., 1986. Absolute electronegativity and hardness correlated with molecular orbital theory. Proceedings of the National Academy of Sciences, 83(22), 8440-8441. Sayiner, H.S., Kandemirli, F., Dalgic, S.S., Monajjemi, M. , Mollaamin, F., 2022. Carbazochrome carbon nanotube as drug delivery nanocarrier for anti- bleeding drug: quantum chemical study. Journal of Molecular Modeling, 28(1), 1-15.
- Sinha, N. and Yeow J.T., 2005. IEEE Trans Nanobioscience. 4(2), 180-95. Thanthiriwatte, K.S., De Silva K.M.N.,2002. Non-linear optical properties of novel fluorenyl derivatives-ab initio quantum chemical calculations. Journal of Molecular Structure: THEOCHEM, 617(1-3), 169-175.
- Z.H. Al-Sawaff, S. Senturk Dalgic, F.Kandemirli, 2021. Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle. European Journal of Chemistry, 12(3), 314-322.
- Zheng, Z., Xiao-Han, Y., Zi-Wen, T., Han-Ru, X. , Kai, L. , Guang-Ying, C., Zheng-Rong, M., Shui-Xing, W., Zhi- Gang, N. and Gao-Nan, L., 2019. Synthesis and Characterization of High-Efficiency Red Phosphorescent Iridium(III) Complexes with 1-(4-(Trifluoromethyl)phenyl)isoquinoline Ligand. Acta Chimica Slovenica, 66(4), 978-986.
There are 18 citations in total.
Details
| Primary Language | English |
|---|---|
| Subjects | Atomic, Molecular and Optical Physics |
| Journal Section | Articles |
| Authors | |
| Early Pub Date | December 15, 2022 |
| Publication Date | December 28, 2022 |
| Submission Date | July 18, 2022 |
| Published in Issue | Year 2022 Volume: 22 Issue: 6 |
