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Dergiler / Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler / 2020 / Cilt: 8 - Sayı: 1

DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN

Cemal PARLAK
Özgür ALVER
Sayfa
14–18
Yayın Tarihi
2020-02-28
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

HOMO─LUMO gap energies and natural bond orbital analyses (NBO) were also investigated in the scope of this work.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:A widely used and prescribed drug Ibuprofen (IBP) is known its anti-inflammatory, and antipyretic effects.
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Temel Bulgular & Veri:In this work double silicon decoration of fullerene C60 and single walled carbon nanotube (SWCNT) using with M06-2X and B3LYP functionals were examined to see the possible adsorption and sensor properties of the examined systems.
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Sonuç & Katkı:HOMO─LUMO gap energies and natural bond orbital analyses (NBO) were also investigated in the scope of this work.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Ibuprofen · Fullerene · Carbon nanotube

Özet

A widely used and prescribed drug Ibuprofen (IBP) is known its anti-inflammatory, and antipyretic effects. Fullerenes and carbon nanotubes appeared as the novel elements of drug delivery and sensor application particularly when they doped with some impurity atoms. In this work double silicon decoration of fullerene C60 and single walled carbon nanotube (SWCNT) using with M06-2X and B3LYP functionals were examined to see the possible adsorption and sensor properties of the examined systems. HOMO─LUMO gap energies and natural bond orbital analyses (NBO) were also investigated in the scope of this work.

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Bu Makaleye Atıf Yap

PARLAK, C., ALVER, Ö. (2020). DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, Cilt: 8 - Sayı: 1, 14–18. https://ajindex.com/articles/253879

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Kaynakça (13)

  1. Ding X, Chen X, Chen X, Zhao X, Li N. A QCM humidity sensor based on fullerene/graphene oxide nanocomposites with high quality factor. Sens. Actuators B Chem. 2018; 266: 534-542
  2. Ghasemi AS, Taghartapeh MR, Soltani A, Mahon PJ. Adsorption behavior of metformin drug on boron nitride fullerenes:Thermodynamics and DFT studies. J. Mol. Liq. 2019; 275: 955-967
  3. Denga Y, Sik Ok Y, Mohan D, Pittman Jr CU, Dou X. Carbamazepine removal from water by carbon dot-modified magnetic carbon nanotubes. Environ. Res. 2019; 169: 434-444
  4. Rivas GA, Rodríguez MC, Rubianes MD, Gutierrez FA, Eguílaz M, Dalmasso PR, Primo EN, Tettamanti C, Ramírez ML, Montemerlo A, Gallay P, Parrado C. Carbon Nanotubes-Based Electrochemical (bio)sensors for Biomarkers. Appl. Mater. Today 2017; 9: 566–588
  5. Abid, P. Sehrawat, S.S. Islam, P. Gulati, M. Talib, P. Mishra, M. Khanuja, Development of Highly Sensitive Optical Sensor from Carbon Nanotube-Alumina Nanocomposite Free-Standing Films: CNTs Loading Dependence Sensor Performance Analysis, Sens. Actuators A 269 (2018) 62–69
  6. Hirsch A. Lamparth I, Groesser T, Karfunkel HR. Regiochemistry of multiple additions to the fullerene core: synthesis of a th-symmetric hexakis adduct of C60 with bis(ethoxycarbonyl)methylene. J. Am. Chem. Soc. 1994; 116: 9385-9386
  7. J.J. Lazarević, S. Uskoković–Marković, M. Jelikić–Stankov, M. Radonjić, D. Tanasković, N. Lazarević, Z.V. Popović, Intermolecular and Low-Frequency Intramolecular Raman Scattering Study of Racemic Ibuprofen, Spectrochim. Acta A 126 (2014) 301–305
  8. Dikmen G. Experimental nuclear magnetic resonance spectral assignments, 1H/13C GIAO calculations, molecular structure and molecular resonance states of 4-Methyl-1H-Indazole-5-Boronic acid. J. Mol. Struct. 2018; 1156: 136-145
  9. Dikmen G. 4-Methyl-1H-Indazole-5-Boronic acid: Crystal structure, vibrational spectra and DFT simulations. J. Mol. Struct. 2017; 1150: 299-306
  10. Behzadi H, Roonasi P, Assle Taghipour K, van der Spoel D, Manzetti S. Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study. J. Mol. Struct. 2015; 1091: 196-202
  11. Parlak C, Alver Ö, Şenyel M. Experimental and theoretical NMR study of 4-(3-cyclohexen-1-yl)pyridine. Spectrochim. Acta A 2008; 69: 1252-1256
  12. Alver Ö, Parlak C, Şenyel M. Theoretical and experimental vibrational spectroscopic study of 3-piperidino-propylamine. J. Mol. Struct. 2009; 923: 120-126
  13. El Mahdy AM. Density Functiona