Araştırma Makalesi
BibTex RIS Kaynak Göster

Kontrast Ajan Iopromidinin Elektronik Yapısı Üzerine Teorik B3LYP Çalışması

Yıl 2020, Cilt: 36 Sayı: 3, 443 - 455, 31.12.2020

Öz

İyopromidinin moleküler yapısı, B3LYP/CEP-121G ve PBE/TZP seviyelerinde DFT hesaplamaları ile belirlenmiştir. İyoprimidinin bileşiğinin gaz fazı ve farklı çözücülerde örnek olarak, kloroform, asetik asit, etanol, DMF, DMSO, su, elektronik, yapısal ve termodinamik özellikleri, manyetik momenti, statik ve dinamik polarizasyonu (α ve Δα) ve hiperpolarizasyon kabiliyeti (β, γ), B3LYP yönteminin CEP-4G, CEP-31G, CEP-121G, DGDZVP ve LANL2DZ baz setleri kullanılarak Gaussian 09 yazılımı yardımıyla belirlenmiştir. Zamana bağlı yoğunluk fonksiyonel teorisi (TD-DFT) ile gaz fazında ve farklı çözücülerdeki iyopromidinin optik absorpsiyon spektrumunu hesaplamak için de kullanılmıştır.

Kaynakça

  • [1] Almén, T. 1994. The etiology of contrast medium reactions. Invest Radiol; 29 Suppl. 1, 37-45.
  • [2] Stacul, F. 2001. Current iodinated contrast media. Eur. Radiol. 11, 690-697.
  • [3] Kooiman, J., Pasha, S. M., Zondag, W., et al. 2011. Meta-analysis: serum creatinine changes following contrast enhanced CT imaging, Eur. J. Radiol., 81, 2554–2561.
  • [4] Seong, J. M., Choi, N. M., Lee, J. Y., Chang, Y., Kim, Y., Yang, B. R., Jin, X. M., Kim, J. Y., Park, B. J. 2013. Comparison of the Safety of Seven Iodinated Contrast Media. Korean Med Sci. 28: 1703-1710.
  • [5] Zhejiang, S. 2012. Synthesis of Iopromide, Chinese Journal of Pharmaceuticals. 43, I7, 527-529
  • [6] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009.
  • [7] Dennington II R. D.; Keith T.A.; Millam J.M. 2009. GaussView 5.0, Wallingford, CT.
  • [8] Stephens, P. J., Devlin, F. J., Chabalowski, C. F., Frisch, M. J. 1994. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. J. Phys. Chem. 98, 11623-11627.
  • [9] Ozimiński, W. P., Garnuszek, P., Bednarek, E., Cz Dobrowolski, J. 2007. The platinum complexes with histamine: Pt(II)(Hist)Cl2, Pt(II)(Iodo-Hist)Cl2 and Pt(IV)(Hist)2Cl2. Inorg. Chim. Acta. 360, 1902-1914.
  • [10] Stevens, W. J., Basch, H., Krauss, M. 1984. Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms, J. Chem. Phys., 81, 6026-6023.
  • [11] Gao, H. 2011. Theoretical studies of molecular structures and properties of platinum (II) antitumor drugs. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 79, 687-693.
  • [12] Kaya, S., Kaya, C., Guo, L., Kandemirli, F., Tüzün, B., Uğurlu, İ., Madkour, L. H., Saracoglu, M. 2016. Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron, J. Mol. Liq., 219, 497-504.
  • [13] Ebenso, E. E., Arslan, T., Kandemirli, F., Love, I., Öğretir, C., Saracoglu, M., Umoren, S. A. 2010. Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium, Int. J. Quantum Chem., 110, 2614-2636.
  • [14] Amin, M. A., Ahmed, M. A., Arida, H. A., Arslan, T., Saracoglu, M., Kandemirli, F. 2011. Monitoring corrosion and corrosion control of iron in HCl by non-ionic surfactants of the TRITON-X series-Part II. Temperature effect, activation energies and thermodynamics of adsorption, Corros. Sci., 53, 540-548.
  • [15] Amin, M. A., Ahmed, M. A., Arida, H. A., Kandemirli, F., Saracoglu, M., Arslan, T., Basaran, M. A. 2011. Monitoring corrosion and corrosion control of iron in HCl by non-ionic surfactants of the TRITON-X series-Part III. Immersion time effects and theoretical studies, Corros. Sci., 53, 1895-1909.
  • [16] Zor, S., Saracoglu, M., Kandemirli, F., Arslan, T. 2011. Inhibition effects of amides on the corrosion of copper in 1.0 M HCl: Theoretical and experimental studies, Corrosion, 67, 12, 125003-1-125003-11 (11 pages).
  • [17] Kandemirli, F., Saracoglu, M., Bulut, G., Ebenso, E., Arslan, T., Kayan, A. 2012. Synthesis and theoretical study of zinc(II) and nickel(II) complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl)thiosemicarbazone], ITB J. Science (J. Math. and Fund. Sci.), 44A, 35-50.
  • [18] Amin, M. A., Hazzazi, O. A., Kandemirli, F., Saracoglu, M. 2012. Inhibition performance and adsorptive behaviour of three amino acids on cold rolled steel in 1.0 M HCl-chemical, electrochemical and morphological studies, Corrosion, 68, 688-698.
  • [19] Kandemirli, F., Saracoglu, M., Amin, M. A., Basaran, M. A., Vurdu, C. D. 2014. The Quantum chemical calculations of serine, therionine and glutamine, Int. J. Electrochem. Sci., 9, 3819-3827.
  • [20] Amin, M. A., El-Bagoury, N., Saracoglu, M., Ramadan, M. 2014. Electrochemical and corrosion behavior of cast re-containing inconel 718 alloys in sulphuric acid solutions and the effect of Cl-, Int. J. Electrochem. Sci., 9, 5352-5374.
  • [21] Kandemirli, F., Vurdu, C. D., Saracoglu, M., Akkaya, Y.Cavus, M. S. 2015. Some molecular properties and reaction mechanism of synthesized isatin thiosemicarbazone and its zinc(II) and nickel(II) complexes, Int. Res. J. Pure and Applied Chem., 9, 1-16.
  • [22] El-Bagoury, N., Amin, M. A., Saracoglu, M. 2015. Effect of aging treatment on the electrochemical and corrosion behavior of nitire shape memory alloy, Int. J. Electrochem. Sci., 10, 5291-5308.
  • [23] İlhan, İ. Ö., Çadır, M., Saracoglu, M., Kandemirli, F., Kökbudak, Z., Akkoç, S. 2015. The reactions and quantum chemical calculations of some pyrazole-3-carboxylic acid chlorides with various hydrazides, Chem. Sci. Rev. Lett., 4, 838-850.
  • [24] Amin, M. A., Fadlallah, S. A., Alosaimi, G. S., Kandemirli, F., Saracoglu, M., Szunerits, S., Boukherroub, R. 2016. Cathodic activation of titanium-supported gold nanoparticles: an efficient and stable electrocatalyst for the hydrogen evolution reaction, Int. J. Hyd. Energy, 41, 6326-6341.
  • [25] Tazouti, A., Galai, M., Touir, R., Ebn Touhami, M., Zarrouk, A., Ramli, Y., Saraçoğlu, M., Kaya, S., Kandemirli, F., Kaya, C. 2016. Experimental and theoretical studies for mild steel corrosion inhibition in 1 M HCl by three new quinoxalinone derivatives, J. Mol. Liquids, 221, 815-832.
  • [26] Amin, M. A., Saracoglu, M., El-Bagoury, N., Sharshar, T., Ibrahim, M. M., Wysocka, J., Krakowiak, S., Ryl, J. 2016. Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-Nitrophenyl phosphate disodium salt, Int. J. Electrochem. Sci., 11, 10029-10052.
  • [27] Saracoglu, M., Kandemirli, F., Ozalp, A., Kokbudak, Z. 2017. Synthesis and quantum chemical calculations of 2,4-dioxopentanoic acid derivatives-Part I, Chem. Sci. Rev. Lett., 6, 1-11.
  • [28] Saracoglu, M., Kandemirli, F., Ozalp, A., Kokbudak, Z. 2017. Synthesis and quantum chemical calculations of 2,4-dioxopentanoic acid derivatives-part II, Int. J. Sci. Eng. Inv., 6, 50-57.
  • [29] Saima, B., Khan, A., Un Nisa, R., Mahmood, T., Ayub, K. 2016. Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions, J. Mol. Model., 22, 81 (9 pages).
  • [30] Saracoglu, M., Elusta, M. I. A., Kaya, S., Kaya, C., Kandemirli, F. 2018. Quantum chemical studies on the corrosion inhibition of Fe78B13Si9 glassy alloy in Na2SO4 solution of some thiosemicarbazone derivatives, Int. J. Electrochem. Sci., 13, 8241-8259.
  • [31] Saracoglu, M., Kokbudak, Z., Çimen, Z., Kandemirli, F. 2019. Synthesis and DFT Quantum Chemical Calculations of Novel Pyrazolo[1,5-c]pyrimidin-7(1H)-one Derivatives, J. Chem. Soc. Pak., 41, 5-841-858.
  • [32] Saracoglu, M., Kandemirli, S.G., Başaran, A., Sayiner, H., Kandemirli, F. 2011. Investigation of structure-activity relationship between chemical structure and CCR5 anti HIV-1 activity in a class of 1-[N-(methyl)-N-(phenylsulfonyl)amino]-2-(phenyl)-4-[4-(substituted)piperidin-1-yl] butanes derivatives: The electronic-topological approach, Curr. HIV Res., 9, 300-312.
  • [33] Saracoglu, M., Kandemirli, F., Amin, M. A., Vurdu, C. D., Cavus, M. S., Sayıner, G. 2015. The quantum chemical calculations of some thiazole derivatives, Proceedings of the 3rd International Conference on Computation for Science and Technology (ICCST-3), Published by Atlantis Press, 5, 149-154.
  • [34] Khaled, K. F. 2010. Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques, Electrochim. Acta, 55, 6523-6532.
  • [35] Dewar, M. J., Thiel, W. 1977. Ground states of molecules. 38. The MNDO method. Approximations and parameters, J. Am. Chem. Soc., 99, 4899-4907.
  • [36] Pearson, R. G. 1990. Hard and soft acids and bases-the evolution of a chemical concept, Coord. Chem. Rev., 100, 403-425.
  • [37] Pauling, L. 1960. The Nature of the Chemical Bond, Cornell University Press, Ithaca, New York.
  • [38] Parr, R. G., Pearson, R.G. 1983. Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc., 105, 7512-7516.
  • [39] Chattaraj, P. K., Sarkar, U., Roy, D.R. 2006. Electrophilicity index, Chem. Rev., 106, 2065-2091.
  • [40] Ebenso, E. E., Kabanda, M. M., Arslan, T., Saracoglu, M., Kandemirli, F., Murulana, L. C., Singh, A. K., Shukla, S. K., Hammouti, B., Khaled, K. F., Quraishi, M. A., Obot, I. B., Edd, N. O. 2012. Quantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium, Int. J. Electrochem. Sci., 7, 5643-5676.
  • [41] Ding L, Ying H, Zhou Y, Lei T, Pei J. 2010. Polycyclic imide derivatives: Synthesis and effective tuning of lowest unoccupied molecular orbital levels through molecular engineering, Org. Lett. 12(23), 5522-5525.
  • [42] Abbaz, T., Benjeddou, A., Villemin, D. 2018. Molecular structure, HOMO, LUMO, MEP, Natural bond orbital analysis of benzo and Anthraquinodimethane Derivatives. Pharmaceutical and Biological Evaluations 5(2) 27-39.
  • [43] Krishnan, R., Binkley, J. S., Seeger, R., et al. 1980. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions, Journal of Chemical Physics, 72, 650-655.
  • [44] Ben Ahmed, A., Feki, H., Abid, Y., Boughzala, H., Mlayah, A. 2008. Structural, vibrational and theoretical studies of l-histidine bromide, J. Mol. Struct., 888, 1-3, 180-186.
  • [45] Janjua, M. R. S. A., Mahmood, A., Ahmad, F. 2013. Solvent effects on nonlinear optical response of certain tetrammineruthenium (II) complexes of modified 1,10-phenanthrolines, Can. J. Chem., Vol. 91 (12), 1303-1309
  • [46] Mikkelsen, K. V.; Luo, Y.; Agren, H.; Jùrgensen, P. J. 1994. Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline studied by reaction field linear response theory J. Chem. Phys., 100, 8240-8250.
  • [47] Bartkowiak, W.; Lipinski, J. 1998. Solvent effect on the nonlinear optical properties of para-nitroaniline studied by Langevin dipoles–Monte Carlo (LD/MC) approach, Comput. Chem. 22 (1), 31-37.
  • [48] Govindarajan, M., Karabacak, M. 2012. FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation, analysis and electronic structure calculations on 1-nitronaphthalene, Spectrochimica Acta Part A, 85, 251–260.

Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide

Yıl 2020, Cilt: 36 Sayı: 3, 443 - 455, 31.12.2020

Öz

The molecular structure
of iopromide was determined by DFT calculations at B3LYP/CEP-121G and PBE/TZP
levels. Electronic, structural, and thermodynamic properties, magnetic moment,
static and dynamic polarizability (α and Δα) and
hyperpolarizability (βγ) of iopromide compound were
determined by using B3LYP method with the
CEP-4G, CEP-31G, CEP-121G, DGDZVP and LANL2DZ basis sets
in gas phase and different solvents such as chloroform, acetic acid, ethanol,
DMF, DMSO, water
with the assistance of Gaussian 09 software. The effect of solvent on parameters has been studied.
Time dependent density functional theory (TD-DFT) has also been used to
calculate the optical absorption spectrum of iopromide in gas phase and in
different solvents.

Kaynakça

  • [1] Almén, T. 1994. The etiology of contrast medium reactions. Invest Radiol; 29 Suppl. 1, 37-45.
  • [2] Stacul, F. 2001. Current iodinated contrast media. Eur. Radiol. 11, 690-697.
  • [3] Kooiman, J., Pasha, S. M., Zondag, W., et al. 2011. Meta-analysis: serum creatinine changes following contrast enhanced CT imaging, Eur. J. Radiol., 81, 2554–2561.
  • [4] Seong, J. M., Choi, N. M., Lee, J. Y., Chang, Y., Kim, Y., Yang, B. R., Jin, X. M., Kim, J. Y., Park, B. J. 2013. Comparison of the Safety of Seven Iodinated Contrast Media. Korean Med Sci. 28: 1703-1710.
  • [5] Zhejiang, S. 2012. Synthesis of Iopromide, Chinese Journal of Pharmaceuticals. 43, I7, 527-529
  • [6] Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009.
  • [7] Dennington II R. D.; Keith T.A.; Millam J.M. 2009. GaussView 5.0, Wallingford, CT.
  • [8] Stephens, P. J., Devlin, F. J., Chabalowski, C. F., Frisch, M. J. 1994. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields. J. Phys. Chem. 98, 11623-11627.
  • [9] Ozimiński, W. P., Garnuszek, P., Bednarek, E., Cz Dobrowolski, J. 2007. The platinum complexes with histamine: Pt(II)(Hist)Cl2, Pt(II)(Iodo-Hist)Cl2 and Pt(IV)(Hist)2Cl2. Inorg. Chim. Acta. 360, 1902-1914.
  • [10] Stevens, W. J., Basch, H., Krauss, M. 1984. Compact effective potentials and efficient shared-exponent basis-sets for the 1st-row and 2nd-row atoms, J. Chem. Phys., 81, 6026-6023.
  • [11] Gao, H. 2011. Theoretical studies of molecular structures and properties of platinum (II) antitumor drugs. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 79, 687-693.
  • [12] Kaya, S., Kaya, C., Guo, L., Kandemirli, F., Tüzün, B., Uğurlu, İ., Madkour, L. H., Saracoglu, M. 2016. Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron, J. Mol. Liq., 219, 497-504.
  • [13] Ebenso, E. E., Arslan, T., Kandemirli, F., Love, I., Öğretir, C., Saracoglu, M., Umoren, S. A. 2010. Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium, Int. J. Quantum Chem., 110, 2614-2636.
  • [14] Amin, M. A., Ahmed, M. A., Arida, H. A., Arslan, T., Saracoglu, M., Kandemirli, F. 2011. Monitoring corrosion and corrosion control of iron in HCl by non-ionic surfactants of the TRITON-X series-Part II. Temperature effect, activation energies and thermodynamics of adsorption, Corros. Sci., 53, 540-548.
  • [15] Amin, M. A., Ahmed, M. A., Arida, H. A., Kandemirli, F., Saracoglu, M., Arslan, T., Basaran, M. A. 2011. Monitoring corrosion and corrosion control of iron in HCl by non-ionic surfactants of the TRITON-X series-Part III. Immersion time effects and theoretical studies, Corros. Sci., 53, 1895-1909.
  • [16] Zor, S., Saracoglu, M., Kandemirli, F., Arslan, T. 2011. Inhibition effects of amides on the corrosion of copper in 1.0 M HCl: Theoretical and experimental studies, Corrosion, 67, 12, 125003-1-125003-11 (11 pages).
  • [17] Kandemirli, F., Saracoglu, M., Bulut, G., Ebenso, E., Arslan, T., Kayan, A. 2012. Synthesis and theoretical study of zinc(II) and nickel(II) complexes of 5-methoxyisatin 3-[N-(4-chlorophenyl)thiosemicarbazone], ITB J. Science (J. Math. and Fund. Sci.), 44A, 35-50.
  • [18] Amin, M. A., Hazzazi, O. A., Kandemirli, F., Saracoglu, M. 2012. Inhibition performance and adsorptive behaviour of three amino acids on cold rolled steel in 1.0 M HCl-chemical, electrochemical and morphological studies, Corrosion, 68, 688-698.
  • [19] Kandemirli, F., Saracoglu, M., Amin, M. A., Basaran, M. A., Vurdu, C. D. 2014. The Quantum chemical calculations of serine, therionine and glutamine, Int. J. Electrochem. Sci., 9, 3819-3827.
  • [20] Amin, M. A., El-Bagoury, N., Saracoglu, M., Ramadan, M. 2014. Electrochemical and corrosion behavior of cast re-containing inconel 718 alloys in sulphuric acid solutions and the effect of Cl-, Int. J. Electrochem. Sci., 9, 5352-5374.
  • [21] Kandemirli, F., Vurdu, C. D., Saracoglu, M., Akkaya, Y.Cavus, M. S. 2015. Some molecular properties and reaction mechanism of synthesized isatin thiosemicarbazone and its zinc(II) and nickel(II) complexes, Int. Res. J. Pure and Applied Chem., 9, 1-16.
  • [22] El-Bagoury, N., Amin, M. A., Saracoglu, M. 2015. Effect of aging treatment on the electrochemical and corrosion behavior of nitire shape memory alloy, Int. J. Electrochem. Sci., 10, 5291-5308.
  • [23] İlhan, İ. Ö., Çadır, M., Saracoglu, M., Kandemirli, F., Kökbudak, Z., Akkoç, S. 2015. The reactions and quantum chemical calculations of some pyrazole-3-carboxylic acid chlorides with various hydrazides, Chem. Sci. Rev. Lett., 4, 838-850.
  • [24] Amin, M. A., Fadlallah, S. A., Alosaimi, G. S., Kandemirli, F., Saracoglu, M., Szunerits, S., Boukherroub, R. 2016. Cathodic activation of titanium-supported gold nanoparticles: an efficient and stable electrocatalyst for the hydrogen evolution reaction, Int. J. Hyd. Energy, 41, 6326-6341.
  • [25] Tazouti, A., Galai, M., Touir, R., Ebn Touhami, M., Zarrouk, A., Ramli, Y., Saraçoğlu, M., Kaya, S., Kandemirli, F., Kaya, C. 2016. Experimental and theoretical studies for mild steel corrosion inhibition in 1 M HCl by three new quinoxalinone derivatives, J. Mol. Liquids, 221, 815-832.
  • [26] Amin, M. A., Saracoglu, M., El-Bagoury, N., Sharshar, T., Ibrahim, M. M., Wysocka, J., Krakowiak, S., Ryl, J. 2016. Microstructure and corrosion behaviour of carbon steel and ferritic and austenitic stainless steels in NaCl solutions and the effect of p-Nitrophenyl phosphate disodium salt, Int. J. Electrochem. Sci., 11, 10029-10052.
  • [27] Saracoglu, M., Kandemirli, F., Ozalp, A., Kokbudak, Z. 2017. Synthesis and quantum chemical calculations of 2,4-dioxopentanoic acid derivatives-Part I, Chem. Sci. Rev. Lett., 6, 1-11.
  • [28] Saracoglu, M., Kandemirli, F., Ozalp, A., Kokbudak, Z. 2017. Synthesis and quantum chemical calculations of 2,4-dioxopentanoic acid derivatives-part II, Int. J. Sci. Eng. Inv., 6, 50-57.
  • [29] Saima, B., Khan, A., Un Nisa, R., Mahmood, T., Ayub, K. 2016. Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions, J. Mol. Model., 22, 81 (9 pages).
  • [30] Saracoglu, M., Elusta, M. I. A., Kaya, S., Kaya, C., Kandemirli, F. 2018. Quantum chemical studies on the corrosion inhibition of Fe78B13Si9 glassy alloy in Na2SO4 solution of some thiosemicarbazone derivatives, Int. J. Electrochem. Sci., 13, 8241-8259.
  • [31] Saracoglu, M., Kokbudak, Z., Çimen, Z., Kandemirli, F. 2019. Synthesis and DFT Quantum Chemical Calculations of Novel Pyrazolo[1,5-c]pyrimidin-7(1H)-one Derivatives, J. Chem. Soc. Pak., 41, 5-841-858.
  • [32] Saracoglu, M., Kandemirli, S.G., Başaran, A., Sayiner, H., Kandemirli, F. 2011. Investigation of structure-activity relationship between chemical structure and CCR5 anti HIV-1 activity in a class of 1-[N-(methyl)-N-(phenylsulfonyl)amino]-2-(phenyl)-4-[4-(substituted)piperidin-1-yl] butanes derivatives: The electronic-topological approach, Curr. HIV Res., 9, 300-312.
  • [33] Saracoglu, M., Kandemirli, F., Amin, M. A., Vurdu, C. D., Cavus, M. S., Sayıner, G. 2015. The quantum chemical calculations of some thiazole derivatives, Proceedings of the 3rd International Conference on Computation for Science and Technology (ICCST-3), Published by Atlantis Press, 5, 149-154.
  • [34] Khaled, K. F. 2010. Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques, Electrochim. Acta, 55, 6523-6532.
  • [35] Dewar, M. J., Thiel, W. 1977. Ground states of molecules. 38. The MNDO method. Approximations and parameters, J. Am. Chem. Soc., 99, 4899-4907.
  • [36] Pearson, R. G. 1990. Hard and soft acids and bases-the evolution of a chemical concept, Coord. Chem. Rev., 100, 403-425.
  • [37] Pauling, L. 1960. The Nature of the Chemical Bond, Cornell University Press, Ithaca, New York.
  • [38] Parr, R. G., Pearson, R.G. 1983. Absolute hardness: companion parameter to absolute electronegativity, J. Am. Chem. Soc., 105, 7512-7516.
  • [39] Chattaraj, P. K., Sarkar, U., Roy, D.R. 2006. Electrophilicity index, Chem. Rev., 106, 2065-2091.
  • [40] Ebenso, E. E., Kabanda, M. M., Arslan, T., Saracoglu, M., Kandemirli, F., Murulana, L. C., Singh, A. K., Shukla, S. K., Hammouti, B., Khaled, K. F., Quraishi, M. A., Obot, I. B., Edd, N. O. 2012. Quantum chemical investigations on quinoline derivatives as effective corrosion inhibitors for mild steel in acidic medium, Int. J. Electrochem. Sci., 7, 5643-5676.
  • [41] Ding L, Ying H, Zhou Y, Lei T, Pei J. 2010. Polycyclic imide derivatives: Synthesis and effective tuning of lowest unoccupied molecular orbital levels through molecular engineering, Org. Lett. 12(23), 5522-5525.
  • [42] Abbaz, T., Benjeddou, A., Villemin, D. 2018. Molecular structure, HOMO, LUMO, MEP, Natural bond orbital analysis of benzo and Anthraquinodimethane Derivatives. Pharmaceutical and Biological Evaluations 5(2) 27-39.
  • [43] Krishnan, R., Binkley, J. S., Seeger, R., et al. 1980. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions, Journal of Chemical Physics, 72, 650-655.
  • [44] Ben Ahmed, A., Feki, H., Abid, Y., Boughzala, H., Mlayah, A. 2008. Structural, vibrational and theoretical studies of l-histidine bromide, J. Mol. Struct., 888, 1-3, 180-186.
  • [45] Janjua, M. R. S. A., Mahmood, A., Ahmad, F. 2013. Solvent effects on nonlinear optical response of certain tetrammineruthenium (II) complexes of modified 1,10-phenanthrolines, Can. J. Chem., Vol. 91 (12), 1303-1309
  • [46] Mikkelsen, K. V.; Luo, Y.; Agren, H.; Jùrgensen, P. J. 1994. Solvent induced polarizabilities and hyperpolarizabilities of para-nitroaniline studied by reaction field linear response theory J. Chem. Phys., 100, 8240-8250.
  • [47] Bartkowiak, W.; Lipinski, J. 1998. Solvent effect on the nonlinear optical properties of para-nitroaniline studied by Langevin dipoles–Monte Carlo (LD/MC) approach, Comput. Chem. 22 (1), 31-37.
  • [48] Govindarajan, M., Karabacak, M. 2012. FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation, analysis and electronic structure calculations on 1-nitronaphthalene, Spectrochimica Acta Part A, 85, 251–260.
Toplam 48 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Mühendislik
Bölüm Makale
Yazarlar

Sedat Kandemirli

İzzettin Yılmazer

Fatma Kandemirli

Murat Saraçoğlu 0000-0003-4027-9643

Yayımlanma Tarihi 31 Aralık 2020
Yayımlandığı Sayı Yıl 2020 Cilt: 36 Sayı: 3

Kaynak Göster

APA Kandemirli, S., Yılmazer, İ., Kandemirli, F., Saraçoğlu, M. (2020). Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, 36(3), 443-455.
AMA Kandemirli S, Yılmazer İ, Kandemirli F, Saraçoğlu M. Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi. Aralık 2020;36(3):443-455.
Chicago Kandemirli, Sedat, İzzettin Yılmazer, Fatma Kandemirli, ve Murat Saraçoğlu. “Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide”. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi 36, sy. 3 (Aralık 2020): 443-55.
EndNote Kandemirli S, Yılmazer İ, Kandemirli F, Saraçoğlu M (01 Aralık 2020) Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi 36 3 443–455.
IEEE S. Kandemirli, İ. Yılmazer, F. Kandemirli, ve M. Saraçoğlu, “Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide”, Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, c. 36, sy. 3, ss. 443–455, 2020.
ISNAD Kandemirli, Sedat vd. “Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide”. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi 36/3 (Aralık 2020), 443-455.
JAMA Kandemirli S, Yılmazer İ, Kandemirli F, Saraçoğlu M. Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi. 2020;36:443–455.
MLA Kandemirli, Sedat vd. “Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide”. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi, c. 36, sy. 3, 2020, ss. 443-55.
Vancouver Kandemirli S, Yılmazer İ, Kandemirli F, Saraçoğlu M. Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide. Erciyes Üniversitesi Fen Bilimleri Enstitüsü Fen Bilimleri Dergisi. 2020;36(3):443-55.

✯ Etik kurul izni gerektiren, tüm bilim dallarında yapılan araştırmalar için etik kurul onayı alınmış olmalı, bu onay makalede belirtilmeli ve belgelendirilmelidir.
✯ Etik kurul izni gerektiren araştırmalarda, izinle ilgili bilgilere (kurul adı, tarih ve sayı no) yöntem bölümünde, ayrıca makalenin ilk/son sayfalarından birinde; olgu sunumlarında, bilgilendirilmiş gönüllü olur/onam formunun imzalatıldığına dair bilgiye makalede yer verilmelidir.
✯ Dergi web sayfasında, makalelerde Araştırma ve Yayın Etiğine uyulduğuna dair ifadeye yer verilmelidir.
✯ Dergi web sayfasında, hakem, yazar ve editör için ayrı başlıklar altında etik kurallarla ilgili bilgi verilmelidir.
✯ Dergide ve/veya web sayfasında, ulusal ve uluslararası standartlara atıf yaparak, dergide ve/veya web sayfasında etik ilkeler ayrı başlık altında belirtilmelidir. Örneğin; dergilere gönderilen bilimsel yazılarda, ICMJE (International Committee of Medical Journal Editors) tavsiyeleri ile COPE (Committee on Publication Ethics)’un Editör ve Yazarlar için Uluslararası Standartları dikkate alınmalıdır.
✯ Kullanılan fikir ve sanat eserleri için telif hakları düzenlemelerine riayet edilmesi gerekmektedir.