Investigating the Complexation of a Recently Synthesized Phenothiazine with Different Metals by Density Functional Theory

Document Type: Research Paper

Authors

1 Young researchers and elits club, islamic azad university, yadegare imam khomeini (rah) share-rey branch

2 Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran

Abstract

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of formation enthalpy and Gibbs free energy. The acquired results indicate that Cu2+ forms the most stable and strongest complex with 6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine. Hence, this substance can be utilized as an outstanding ionophore or a potential ligand in the determination of copper by ion selective electrodes and different extraction methods respectively. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).  

Keywords


1. Dipak, P., 2017. Research on heavy metal pollution of river Ganga: A review. Annal. Agrarian Sci. 15, 278-286.
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.
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.
4. Fenglian, F., Qi, W., 2011. Removal of heavy metal ions from wastewaters: A review. J. Environ. Manage. 92, 407-418.
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.
6. Nordin, B. E. C., 1997. Calcium and osteoporosis, Nutrition. 13, 664-686.
7. Beleidy, A. E., Sherbini, S. A. E., Elgebaly, H. A. F., Ahmed, A., 2017. Calcium, magnesium and phosphorus deficiency in critically ill children.
Egypt Pediatr Assoc Gaz. 65, 60-64.
8. Emkey, R. D., Emkey, G. R., 2012. Calcium Metabolism and Correcting Calcium Deficiencies. Endocrinol Metab Clin North Am. 41, 527-556.
9. Dimeski, G., Badrick, T., St John, A., 2010. Ion Selective Electrodes (ISEs) and interferences—A review. Clin Chim Acta. 411, 309-317.
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.
11. Chester, R., Sohail, M., Ogden, M. I., Mocerino, M., Pretsch, E., De Marco, R., 2014. A calixarene-based ion-selective electrode for thallium(I) detection. Anal Chim Acta. 851, 78-86.
12. Jain, R., Singh, R., 2016. Applications of dispersive liquid–liquid micro-extraction in forensic toxicology. Trends Analyt Chem. 75, 227-237.
13. Hai-Xia, W., Zhen-Ning, Y., Xiang-Li, W., Yun-Xia, K., Shuang-Yan, Zh., 2015, A bismuth(III) PVC membrane ion selective electrode based on 5-(3,4,5-trimethoxyphenyl)-4-amino-1,2,4-triazole-3-thiol. Chin Chem Lett. 26, 1147-1149.
 
14. Uhlig, E., 1982. Liquid-liquid extraction of metal ions by chelating ligands. Coord Chem Rev. 43, 299-312.
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.
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.
17. Dیaz-Cruz, J. M., Ariٌo, 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.
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,
Polyhedron. 22, 569-574.
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.
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.