Research Article
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Pirimidin türevlerinin grafen oksit üzerine adsorpsiyonunun DFT araştırması

Year 2023, Volume: 3 Issue: 2, 32 - 38, 21.11.2023

Abstract

Son zamanlarda biyomedikal uygulamalarda grafen oksitin nano-biyo malzeme olarak kullanımı oldukça yaygınlaşmaktadır. Özellikle akıllı tıp ve gen teknolojisinde grafen bazlı malzemelerin kullanımı üzerine yoğun çalışmalar başlatılmıştır. Bu çalışmada, ticari olarak temin edilebilen pirimidin türevi bileşiklerin elektronik özellikleri ve grafen oksitin nano-kafesindeki adsorpsiyonu, yoğunluk fonksiyonel teorisi (DFT) kullanılarak hesaplanmıştır.

References

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A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene

Year 2023, Volume: 3 Issue: 2, 32 - 38, 21.11.2023

Abstract

References

  • [1] K. Krishnamoorthy, G.S. Kim, S.J. Kim, “Graphene Nanosheets: Ultrasound Assisted Synthesis and Characterization”, Ultrason, Sonochem. (2013), 20 644–649.
  • [2] F. Mouhat, F. X. Coudert, L. M. Bocquet, “Structure and chemistry of graphene oxide in liquid water from first principles”, Nature Communications, (2020),11(1)1566.
  • [3] L. Valentini, S. Bittolo Bon, G. Giorgi, “Engineering graphene oxide/water interface from first principles to experiments for electrostatic protective composites”, Polymers (Basel), (2020), 12( 7) 1596.
  • [4] G.K. Ramesha, A.V. Kumara, H.B. Muralidhara, S. Sampath, “Graphene and graphene oxide as effective adsorbents toward anionic and cationic dyes”, Journal of Colloid Interface science, (2011), 361 270–277.
  • [5] J. Zhu, S. Wei, H. Gu, S.B. Rapole, Q. Wang, Z. Luo, N. Haldolaarachchige, D.P. Young, Z. Guo, “One-Pot Synthesis of Magnetic Graphene Nanocomposites Decorated with Core@Double-shell Nanoparticles for Fast Chromium Removal”, Environmental science & technology, (2012), 46 (2) 977–985.
  • [6] J.N. Tiwari, K. Mahesh, N.H. Le, K.C.K.R. Timilsina, R.N. Tiwari, K.S. Kim, “Reduced graphene oxide-based hydrogels for the efficient capture of dye pollutants from aqueous solutions”, Carbon, (2013), 56 173–182.
  • [7] J. Bai, X. Zhong, S. Jiang, Y. Huang, X. Duan, “Graphene nanomesh”, Nature material, (2010), 5 190–194.
  • [8] Z. Li, J. Fan, C. Tong, et al., “A smart drug-delivery nanosystem based on carboxylated graphene quantum dots for tumor-targeted chemotherapy”, Nanomedicine, (2019), 14(15) 2011–2025.
  • [9] Fedotova, А. K., Prischepa, S. L., Fedotova, J., et al., “Electrical conductivity and magnetoresistance in twisted graphene electrochemically decorated with Co particles”, Physica E: Low-dimensional Systems and Nanostructures, (2020), 117 113790.
  • [10] J.H. Jiang, et al., “Functional graphene oxide as cancer-targeted drug delivery system to selectively induce oesophageal cancer cell apoptosis”, Arti Cells Nanomed Biotechnol, (2018), 46(3) 297–S307.
  • [11] S.J. Jenkins, “Aromatic adsorption on metals via first-principles density functional theory”, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, (2009), 465, 2949–2976.
  • [12] H. W. Zhu, M. Guo, L. Li, S. Zhao, et al., “Density Functional Theory Study of the Adsorption and Desulfurization of Thiophene and Its Hydrogenated Derivatives on Pt(111): Implication for the Mechanism of Hydrodesulfurization over Noble”, Metal Catalysts, ACS Catalysis, (2011), 1, 1498–1510.
  • [13] S. Wang, V. Vorotnikov, D.G. Vlachos, “A DFT study of furan hydrogenation and ring opening on Pd(111)”, Green Chemistry, (2014), 16, 736–747.
  • [14] M. Goyal, S. Kumar, I. Bahadur, C. Verma, E.E. Ebenso, “Organic corrosion inhibitors for industrial cleaning of ferrous and non-ferrous metals in acidic solutions: A review”, Journal of Molecular Liquids, (2018), 256, 565–573.
  • [15] E. Ebenso, C. Verma, L. Olasunkanmi, E.D. Akpan, D. Verma, H. Lgaz, L. Guo, S. Kaya, M.A. Quraishi, “Molecular modeling of compounds used for corrosion inhibition studies: A review”, Physical Chemistry Chemical Physics journal, (2021).
  • [16] L. Guo, I.B. Obot, X. Zheng, X. Shen, Y. Qiang, S. Kaya, C. Kaya, “Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms”, Applied Surface Science, (2017), 406, 301–306.
  • [17] M. Schnürch, M. D. Mihovilovic, “Topics in Heterocyclic Chemistry, in: P. C. Gros (Eds), Metalation of Azines and Diazines”, Springer-Verlag Berlin Heidelberg, New York, Dordrecht, London, (2013), 1, 20.
  • [18] S.A. Rahaman, Y. Rajendra Pasad, P. Kumar, B. Kumar, “Synthesis and anti-histaminic activity of some novel pyrimidines”, Saudi Pharm Journal, (2009), 17, 255.
  • [19] E. Akbas, K.A. Othman, F.Ç. Çelikezen, N. A. Ejder, H. Turkez, O. E. Yapca, A. Mardinoglu, “Synthesis and Biological Evaluation of Novel Benzylidene Thiazolo Pyrimidin-3(5H)-One Derivatives” Polycyclic Aromatic Compounds, (2022),https://doi.org/10.1080/10406638.2023.2228961
  • [20] A. D. Becke, “Density‐functional thermochemistry. III. The role of exact exchange” Journal of Chemical Physics, (1993), 98, 1372.
  • [21] Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, et al., Gaussian, Incremental, Wallingford, CT, USA, (2009).
  • [22] J. P. Perdew, Y. Wang, “Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy”, Physical Review B - Condensed Matter and Materials, (1992), 45, 13244–13249.
  • [23] T. E. Simos, C. Tsitouras, V. N. Kovalnogov, R. V. Fedorov, D. A. Generalov, “Real-Time Estimation of R0 for COVID-19 Spread”, Mathematics (Basel), (2021), 9, 664.
  • [24] Y. Karzazi, M.E. A. Belghiti, A. Dafali, and B. Hammouti, “A theoretical investigation on the corrosion inhibition of mild steel by piperidine derivatives in hydrochloric acid solution”, Journal of Chemical and Pharmaceutical Research, (2014), 6(4) 689-696.
  • [25] E. D. Glendening, C. R. Landis, F. Weinhold, “NBO 6.0: Natural Bond Orbital Analysis“, Program. Journal of Computational Chemistry, (2013), 341429–1437.
  • [26] C. Lee, W. Yang, R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density”, Physical Review B, (1988), 37, 785.
  • [27] H. Wang, X. Wang, H. Wang, L. Wang, A. Liu, “DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors”, Journal of Molecular Modeling, (2007), 13, 147.
  • [28] I. Fleming, Frontier Orbitals and Organic Chemical Reactions, John Wiley and Sons, NewYork. (1976).
There are 28 citations in total.

Details

Primary Language English
Journal Section Research Articles
Authors

Esvet Akbaş 0000-0001-6260-5556

Publication Date November 21, 2023
Published in Issue Year 2023 Volume: 3 Issue: 2

Cite

APA Akbaş, E. (2023). A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene. Ata-Kimya Dergisi, 3(2), 32-38.
AMA Akbaş E. A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene. J Ata-Chem. November 2023;3(2):32-38.
Chicago Akbaş, Esvet. “A Comprehensive DFT Investigation of the Adsorption of Pyrimidine Derivatives onto Graphene”. Ata-Kimya Dergisi 3, no. 2 (November 2023): 32-38.
EndNote Akbaş E (November 1, 2023) A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene. Ata-Kimya Dergisi 3 2 32–38.
IEEE E. Akbaş, “A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene”, J Ata-Chem, vol. 3, no. 2, pp. 32–38, 2023.
ISNAD Akbaş, Esvet. “A Comprehensive DFT Investigation of the Adsorption of Pyrimidine Derivatives onto Graphene”. Ata-Kimya Dergisi 3/2 (November 2023), 32-38.
JAMA Akbaş E. A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene. J Ata-Chem. 2023;3:32–38.
MLA Akbaş, Esvet. “A Comprehensive DFT Investigation of the Adsorption of Pyrimidine Derivatives onto Graphene”. Ata-Kimya Dergisi, vol. 3, no. 2, 2023, pp. 32-38.
Vancouver Akbaş E. A comprehensive DFT investigation of the adsorption of pyrimidine derivatives onto graphene. J Ata-Chem. 2023;3(2):32-8.

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