Density Functional Theory (DFT) with Combined Investigation of the Selectivity of a Symmetrical Tetradentate N2O2-Coordination Schiff Base Ligand for Mn(II) Ion in the Presence of Mixing Mg(II), Mn(II), Ba(II), Ca(II) and Ni(II) Ions

Mahdeyeh SHEIKHSHOAIE, Vahid SAHEB, Tayebeh SHAMSPUR

Abstract


Theoretical study and computational models are capable of reliably predicting ligand selectivity towards variety of metal ions, and can be valuable tools for the advancement of practical works. In this paper, a theoretical study based on the optimum angles and distance between a tetradentate Schiff base ligand and some metal ions is characterized. These investigations are carried out based on ab initio calculations to estimate the pair wise interaction energy between the 2 molecules. The calculations show that the mentioned ligand is a suitable ligand for the extraction of Mn(II) ions from a mixture of Ba(II), Mg(II), Mn(II), Ca(II) and Ni(II) ions.

doi:10.14456/WJST.2014.6


Keywords


DFT study, tetradentate, ab initio, metal ion, Schiff base ligand

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References


AD Garnovskii, AL Nivorozhkin and VI Minkin. Ligand environment and the structure of Schiff base adducts and tetracoordinated metal-chelates. Coord. Chem. Rev. 1993; 126, 1-69.

B Ziyadanoğulları, D Ceviziçi, H Temel and R Ziyadanoğulları. Synthesis, characterization and structure effects on preconcentration and extraction of N,N′-bis-(salicylaldehydene)-1,4-bis-(p-aminophenoxy) butane towards some divalent cations. J. Hazard. Mater. 2008; 150, 285-9.

F Marahel, M Ghaedi, M Montazerozohori, MN Biyareh, SN Kokhdan and M Soylak. Solid-phase extraction and determination of trace amount of some metal ions on Duolite XAD 761 modified with a new Schiff base as chelating agent in some food samples. Food Chem. Toxicol. 2011; 49, 208-14.

P Caravan, JJ Ellison, TJ McMurry and RB Lauffer. Gadolinium(III) chelates as MRI contrast agents: structure, dynamics, and applications. Chem. Rev. 1999; 99, 2293-352.

DJ Clevette, DM Lyster, WO Nelson, T Rihela, GA Webb and C Orvig. Solution chemistry of gallium and indium 3-hydroxy-4-pyridinone complexes in vitro and in vivo. Inorg. Chem. 1990; 29, 667-72.

L Thunus and R Lejeune. Overview of transition metal and lanthanide complexes as diagnostic tools. Coord. Chem. Rev. 1999; 184, 125-55.

CS Cutler, CJ Smith, GJ Ehrhardt, TT Tyler, SS Jurisson and E Deutsch. Current and potential therapeutic uses of lanthanide. Cancer Biother. Radiopharm. 2000; 15, 531-45.

J Stary. The Solvent Extraction of Metal Chelates: Vol I. Pergamon Press, Oxford, 1964.

Y Marcus and AS Kertes. Ion Exchange and Solvent Extraction of Metal Complexes: Vol I. Wiley, London, 1969.

T Sekine and Y Hasegawa. Solvent Extraction in Chemistry: Vol I. Marcel Dekker, New York, 1977.

S Alegret. Developments in Solvent Extraction: Vol I. Wiley, New York, 1988.

J Rydberg, C Musikas and GR Choppin. Principles and Practices of Solvent Extraction. Marcel Dekker, New York, 1992, p. 1-413.

DJ Cram. Cavitands: Organic hosts with enforced cavities. Science 1983; 219, 1177-83.

S Chandra, Ruchi, K Qanungo and SK Sharma. Synthesis, molecular modeling and spectroscopic characterization of nickel(II), copper(II), complexes of new 16-membered mixed-donor macrocyclic Schiff base ligand incorporating a pendant alcohol function. Spectrochim. Acta A Mol. Biomol. Spectrosc. 2011; 79, 1326-30.

K Suban, SE Sahoo, SE Muthu, B Minati and BK Kanungo. Potentiometric and spectrophotometric study of a new dipodal ligand N,N'-bis{2-[(2-hydroxybenzylidine))amino]ethyl}malonamide with Co(II), Ni(II), Cu(II) and Zn(II). Spectrochim. Acta A Mol. Biomol. Spectrosc. 2006; 63, 574-86.

AD Becke. Density-functional thermochemistry III. The role of exact exchange. J. Chem. Phys. 1993; 98, 5648-52.

RG Parr and W Wang. Density Functional Theory of Atoms and Molecules: Vol I. Oxford University Press, New York, 1992.

M Ghanei-Motlagh, MA Taher, V Saheb, M Fayazi and I Sheikhshoaie. Theoretical and practical investigations of copper ion selective electrode with polymeric membrane based on N,N′-(2,2-dimethylpropane-1,3-diyl)-bis(dihydroxyacetophenone). Electrochim. Acta 2011; 56, 5376-85.

MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, JR Cheeseman, JA Jr. Montgomery, T Vreven, KN Kudin, JC Burant, JM Millam, SS Iyengar, J Tomasi, V Barone, B Mennucci, M Cossi, G Scalmani, N Rega, GA Petersson, H Nakatsuji, M Hada, M Ehara, K Toyota, R Fukuda, J Hasegawa, M Ishida, T Nakajima, Y Honda, O Kitao, H Nakai, M Klene, X Li, JE Knox, HP Hratchian, JB Cross, C Adamo, J Jaramillo, R Gomperts, RE Stratmann, O Yazyev, AJ Austin, R Cammi, C Pomelli, JW Ochterski, PY Ayala, K Morokuma, GA Voth, P Salvador, JJ Dannenberg, VG Zakrzewski, S Dapprich, AD Daniels, MC Strain, O Farkas, DK Malick, AD Rabuck, K Raghavachari, JB Foresman, JV Ortiz, Q Cui, AG Baboul, S Clifford, J Cioslowski, BB Stefanov, G Liu, A Liashenko, P Piskorz, I Komaromi, RL Martin, DJ Fox, T Keith, MA Al-Laham, CY Peng, A Nanayakkara, M Challacombe, PMW Gill, B Johnson, W Chen, MW Wong, C Gonzalez and JA Pople. GAUSSIAN 03, Revision B.03. Gaussian Inc., Pittsburgh PA, 2003.


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