ORIGINAL_ARTICLE
Evaluating the Performance of 2,3-dihydro-1H-phenothiazine-4(5aH)-one as an Ionophore in Construction of a Cation Selective Electrode by Density Functional Theory
In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation enthalpy and Gibbs free energy values. The obtained results substantiate that 2,3-dihydro-1H-phenothiazine-4(5aH)-one forms the strongest and the most stable complex with Cr3+ cation. In addition, this ligand demonstrates an eminent selectivity toward chromium (III) ions. In this regard, it can be used as an electroactive sensing material in developing a Cr3+ selective potentiometric electrode. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).
https://www.ijnc.ir/article_30985_eb8048cedeff34f067cdefe714567611.pdf
2018-01-01
1
10
10.22034/ijnc.2018.30985
2
3-dihydro-1H-phenothiazine-4(5aH)-one
density functional theory
Complexation
Chromium
Ionophore
Mohammad Reza
Jalali Sarvestani
rezajalali93@yahoo.com
1
Young researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branch
LEAD_AUTHOR
Roya
Ahmadi
roya.ahmadi.chem@hotmail.com
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
1. Dipak, P., 2017. Research on heavy metal pollution of river Ganga: A review. Annal. Agrarian Sci. 15, 278-286
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2. Zhiyuan, L., Zongwei, M., Tsering, J. K., Zengwei, Y., Lei, H., 2014. A review of soil heavy metal pollution from mines in China: Pollution and health risk assessment. Sci Eotal Environ. 468-469, 843-853.
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3. Wang, S. L., Xu, X. R., Sun, Y. X., Liu, J. L., Li, H. B., 2013. Heavy metal pollution in coastal areas of South China: A review. Mar Pollut Bull. 76, 7-15.
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4. Fenglian, F., Qi, W., 2011. Removal of heavy metal ions from wastewaters: A review. J. Environ. Manage. 92, 407-418.
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5. Gardiner, M. M., Harwood, J. D., 2017. Influence of heavy metal contamination on urban natural enemies and biological control. Curr Opin Insect Sci. 20, 45-53.
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6. Nordin, B. E. C., 1997. Calcium and osteoporosis, Nutrition. 13, 664-686.
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7. Beleidy, A. E., Sherbini, S. A. E., Elgebaly, H. A. F., Ahmed, A., 2017. Calcium, magnesium and phosphorus deficiency in critically ill children.
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Egypt Pediatr Assoc Gaz. 65, 60-64.
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8. Emkey, R. D., Emkey, G. R., 2012. Calcium Metabolism and Correcting Calcium Deficiencies. Endocrinol Metab Clin North Am. 41, 527-556.
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9. Dimeski, G., Badrick, T., St John, A., 2010. Ion Selective Electrodes (ISEs) and interferences—A review. Clin Chim Acta. 411, 309-317.
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10. Guziński, M., Lisak, G., Kupis, J., Jasiński, A., Bocheńska, M., 2013. Lead(II)-selective ionophores for ion-selective electrodes: A review. Anal Chim Acta. 791, 1-12.
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12. Jain, R., Singh, R., 2016. Applications of dispersive liquid–liquid micro-extraction in forensic toxicology. Trends Analyt Chem. 75, 227-237.
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14. Uhlig, E., 1982. Liquid-liquid extraction of metal ions by chelating ligands. Coord Chem Rev. 43, 299-312.
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15. Brumas, V., Miche, H., Fiallo, M., 2007. Copper(II) interaction with 3,5-diisopropylsalicylic acid (Dips): New insights on its role as a potential OH inactivating ligand. J Inorg Biochem. 101, 565-577.
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16. Kovalchukova, O. V., Ryabov, M. A., Dorovatovskii, P. V., Zubavichus, Y. V., Utenyshev, A. N., Kuznetsov, D. N., Volyansky, O. V., Voronkova, V. K., Khrustalev, V. N., 2017. Synthesis and characterization of a series of novel metal complexes of N-heterocyclic azo-colorants derived from 4-azo-pyrazol-5-one. Polyhedron. 121, 41-52.
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17. Díaz-Cruz, J. M., Ariño, C., Esteban, M., Casassas, E., van Leeuwen, H. P., 1993. Polarography and differential pulse anodic stripping voltammetry of Pb(II)/polycarboxylate complexes. J Electroanal Chem. 344, 119-134.
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18. Ijeri, V. S., Srivastava, A. K., 2003. Complexation of macrocyclic compounds with mono-, di- and tri-valent transition and heavy metal ions in 90% (v/v) DMSO+water medium,
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Polyhedron. 22, 569-574.
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19. AYUK, E. L., NJOKUNWOGBU, A. N., ILO, S. U., ENGWA, G. A., ONI, T. O., OBIUDU, I. K., 2015. Int. J. sci. eng. res. 6, 1988-1995.
21
20. Ghasemi, S., Mohammadnejad, S., Khalesi, M. R., 2018. A DFT study on the speciation of aqueous gold and copper cyanide complexes. Comput Theor Chem. 1124, 23-31
22
ORIGINAL_ARTICLE
Computational Study of the Mass, Volume and Surface Effects on the Energetic Properties of RDX Derivatives with Different Fullerenes (C20, C24 and C60)
In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials were geometrical optimized, then the calculation related to thermodynamic parameters on all of them were done. Then the process of changes parameters dependents on energy including capacity specific heat, enthalpy, entropy, Gibbs free energy towards Molecular mass, volume molecule, measured level in this study at Certain temperature, relative to each other Was evaluated.
https://www.ijnc.ir/article_32294_72e5537b6c71cceb663debe01b189ed9.pdf
2018-01-01
11
17
10.22034/ijnc.2018.32294
density functional theory
Fullerene
C20
C24
C60
RDX and Explosives
Somayeh
Pourkarim
1
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
LEAD_AUTHOR
Hamideh
Shahzad
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
[1] R. Kavlock, K. Boekelheide, R. Chapin, M. Cunningham, E. Faustman, P. Foster, M. Golub, P.
1
Williams, T. Zacharewski,Reprod. Toxicol., 16, 453 (2002).
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[5] R. Kavlock, K. Boekelheide, R. Chapin, M. Cunningham, E. Faustman, P. Foster, M. Golub,P.Williams, T. Zacharewski, Reprod. Toxicol., 16, 721 (2002).
6
[6] M. R. Jalali Sarvestani, R. Ahmadi,Int. J. New. Chem., 5, 409 (2018).
7
[7] L. shemshaki, R. Ahmadi, Int. J. New. Chem., 2, 247 (2015).
8
[8] R. Ahmadi, A. Rezaie asl, Int. J. New. Chem., 1, 189 (2015).
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12
[12] R. Ahmadi, Int. J. Nano. Dimens., 8, 250 (2017).
13
ORIGINAL_ARTICLE
The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.
https://www.ijnc.ir/article_32295_af993e7eb0df14edf1ee2b837accb514.pdf
2018-01-01
18
25
10.22034/ijnc.2018.32295
Thermodynamic parameters
TEX
Boron nitride cage and Density functional theory
Mohammad Reza
Jalali Sarvestani
rezajalali93@yahoo.com
1
Young researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branch
LEAD_AUTHOR
Tahereh
Boroushaki
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
Mehdi
Ezzati
3
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
[1] M. Terrones, A. Botello-Mendez, J. Campos-Delgado, F. Lopez-Urias, Nano Today, 5, 351, (2010).
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[2] N.L. Benowitz, J. Hukkanen, P. Jacob. Handb. Exp. Pharmacol, 192: 29 (2009).
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19
ORIGINAL_ARTICLE
The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method
In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.
https://www.ijnc.ir/article_32296_600ba07ab22b85e38e1ceb4835c3f1c7.pdf
2018-01-01
26
32
10.22034/ijnc.2018.32296
Explosives
HMX
Boron nitride cage
Thermodynamic parameters and Density functional theory
Mehdi
Ezzati
1
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
Roya
Ahmadi
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
LEAD_AUTHOR
Tahereh
Boroushaki
3
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
Elaheh Sadat
MirKamali
4
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
Behnam
Farhang
5
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
[1] M. Terrones, A. Botello-Mendez, J. Campos-Delgado, F. Lopez-Urias, Nano Today, 5, 351, (2010).
1
[2] N.L. Benowitz, J. Hukkanen, P. Jacob. Handb. Exp. Pharmacol, 192: 29 (2009).
2
[3] R. Baselt, Disposition of Toxic Drugs and Chemicals in Man, 8th edition, Biomedical Publications, Foster City, CA, 1103 (2008).
3
[4] G. King, V.B. Yerger, G.L. Whembolua, R.B. Bendel, R. Kittles, E.T. Moolchan, PharmacolBiochemBehav, 92:589 (2009).
4
[5] R. Kavlock; K. Boekelheide; R. Chapin; M. Cunningham; E. Faustman; P. Foster; M. Golub; P. Williams and T. Zacharewski; Reprod Toxicol, 16, (2002),453.
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ORIGINAL_ARTICLE
Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives
In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on structural of methyl dopa (MD) and fulleromethyle dopa (FMD) with different halogen substitutions. In the other hand some different properties such as HOMO and LUMO levels, Chemical hardness, Energy gap, Conductivity, ΔNmax and Dipole moment value were studied. Also the activity of chemical sites such as acid and base site and the hydrogens of benzene ring were investigated. The result showed that the value of energy gap and chemical hardness decreased by linking structure of methyl dopa to fullerene (C60) and the value of Chemical potential, ΔNmax and Dipole moment were increased in fullerene methyl dopa (FMD). However, after binding of methyldopa to fullerene, acidic sites, it is more acidic than before link. And the activities of the alkali site are reduced. These structures showed that change in substitution (X=F, Cl, Br and H) changed values of these parameters. These changes show dependency of the results on power of electro negativity and atomic radius of substitution X. Finally, the data were compared and discussed.
https://www.ijnc.ir/article_32298_d192bb3fb2e10732610318ef00cc836b.pdf
2018-01-01
33
39
10.22034/ijnc.2018.32298
DFT
Electrophilicity
Chemical hardness and Chemical potential
Mandana
Pirahan Foroush
1
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
LEAD_AUTHOR
Laleh
Alah Karam
2
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
AUTHOR
[1] J. E. Henningfield, M. Zeller,Psychopharmacology., 184, 286 (2006).
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[2] M. R. Jalali Sarvestani, R. Ahmadi,Int. J. New. Chem., 5, 409 (2018).
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[4] M. R. Jalali Sarvestani, R. Ahmadi,Int. J. New. Chem., 4, 400-408, (2018).
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[5] N. L. Benowitz, J. Hukkanen, P. J. Handb,Exp. Pharmacol., 192, 29 (2009).
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10, 675 (2018).
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