Araştırma Makalesi
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Yıl 2020, , 14 - 18, 28.02.2020

Cemal Parlak , Özgür Alver

https://doi.org/10.20290/estubtdb.523338

Öz

Kaynakça

  • [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 Functional Investigation of CO and NO Adsorption on TM-Decorated C60 fullerene. Appl. Surf. Sci. 2016; 383: 353–366.
  • [14] Hadad A, Azevedo DL, Caetano EWS, Freire VN, Mendonça GLF, Neto PL, Albuquerque EL, Margis R, Gottfried C. Two-level Adsorption of Ibuprofen on C60 Fullerene for Transdermal Delivery: Classical Molecular Dynamics and Density Functional Theory Computations. J. Phys. Chem. C, 2011; 115: 24501─24511.
  • [15] Dennington RD, Keith TA, Millam JM. GaussView 5.0.8, Gaussian Inc., 2008.
  • [16] Lu T, Chen F. Multiwfn: A Multifunctional Wavefunction Analyzer. J. Comput. Chem. 2012; 33: 580–592.
  • [17] Frisch MJ, Trucks GW, Schlegel HB et al. Gaussian 09, Revision A.1, (Gaussian Inc., Wallingford, 2009.
  • [18] Ahmadi A, Hadipour NL, Kamfiroozi M, Bagheri Z. Theoretical Study of Aluminum Nitride Nanotubes for Chemical Sensing of Formaldehyde. Sens. Actuators B Chem. 2012; 161: 1025–1029.

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

Yıl 2020, , 14 - 18, 28.02.2020

Cemal Parlak , Özgür Alver

https://doi.org/10.20290/estubtdb.523338

Öz

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.

Anahtar Kelimeler

Ibuprofen Fullerene Carbon nanotube

Kaynakça

  • [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 Functional Investigation of CO and NO Adsorption on TM-Decorated C60 fullerene. Appl. Surf. Sci. 2016; 383: 353–366.
  • [14] Hadad A, Azevedo DL, Caetano EWS, Freire VN, Mendonça GLF, Neto PL, Albuquerque EL, Margis R, Gottfried C. Two-level Adsorption of Ibuprofen on C60 Fullerene for Transdermal Delivery: Classical Molecular Dynamics and Density Functional Theory Computations. J. Phys. Chem. C, 2011; 115: 24501─24511.
  • [15] Dennington RD, Keith TA, Millam JM. GaussView 5.0.8, Gaussian Inc., 2008.
  • [16] Lu T, Chen F. Multiwfn: A Multifunctional Wavefunction Analyzer. J. Comput. Chem. 2012; 33: 580–592.
  • [17] Frisch MJ, Trucks GW, Schlegel HB et al. Gaussian 09, Revision A.1, (Gaussian Inc., Wallingford, 2009.
  • [18] Ahmadi A, Hadipour NL, Kamfiroozi M, Bagheri Z. Theoretical Study of Aluminum Nitride Nanotubes for Chemical Sensing of Formaldehyde. Sens. Actuators B Chem. 2012; 161: 1025–1029.
Toplam 18 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Bölüm Makaleler
Yazarlar

Cemal Parlak 0000-0002-6115-6098

Özgür Alver 0000-0003-0647-4242

Yayımlanma Tarihi 28 Şubat 2020
Yayımlandığı Sayı Yıl 2020

Kaynak Göster

APA 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, 8(1), 14-18. https://doi.org/10.20290/estubtdb.523338
AMA Parlak C, Alver Ö. DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN. Estuscience - Theory. Şubat 2020;8(1):14-18. doi:10.20290/estubtdb.523338
Chicago Parlak, Cemal, ve Özgür Alver. “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 8, sy. 1 (Şubat 2020): 14-18. https://doi.org/10.20290/estubtdb.523338.
EndNote Parlak C, Alver Ö (01 Şubat 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 8 1 14–18.
IEEE C. Parlak ve Ö. Alver, “DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN”, Estuscience - Theory, c. 8, sy. 1, ss. 14–18, 2020, doi: 10.20290/estubtdb.523338.
ISNAD Parlak, Cemal - Alver, Özgür. “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 8/1 (Şubat 2020), 14-18. https://doi.org/10.20290/estubtdb.523338.
JAMA Parlak C, Alver Ö. DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN. Estuscience - Theory. 2020;8:14–18.
MLA Parlak, Cemal ve Özgür Alver. “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, c. 8, sy. 1, 2020, ss. 14-18, doi:10.20290/estubtdb.523338.
Vancouver Parlak C, Alver Ö. DENSITY FUNCTIONAL THEORY INVESTIGATION OF DOUBLE SILICON DECORATED FULLERENES AND SINGLE WALLED CARBON NANOTUBES FOR THE DETECTION AND ADSORPTION OF IBUPROFEN. Estuscience - Theory. 2020;8(1):14-8.