Selectivity of Salicylaldoxime and its Derivatives

Yıl 2014, Cilt: 3 Sayı: 5, 67 - 82, 01.05.2014

Burak Tüzün

Öz

– Salicylaldoxime and its derivatives have been investigated by the DFT (Density Functional Theory) Method. All calculations were made using the Gaussian 09, Revision B.01 program. The initial molecular modelings of all molecules were optimized by b3lyp methods. The obtained geometries were further optimized at the B3LYP/ 6-311++g (d,p) level using Gaussian package. Density functional theory (DFT) offered an effective tool in the study of properties and energies of various collectors. Thus, the structural information, relative energies, atomic charges, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies and compositions about salicylaldoxime containing different substituent groupings were obtained by DFT. The calculated properties of the free molecules are the useful information for better understanding the interaction and bond formation between the chelating molecule and the mineral surface

Anahtar Kelimeler

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Kaynakça

• N. Chiron, R. Guilet, E. Deydier, Water Research 37 (2003) 3079-3086
• R. Gao, Z. Hu, X. Chang, Journal of Hazardous Materials 172 (2009) 324-329
• T.K. Naiya, A.K. Bhattacharya, S.K. Das, Journal of Colloid and Interface Science 333 (2009) 14-26
• C. Huang, B. Hu, Spectrochimica Acta 63 (2008) 437-444
• S.Z. Mohammadi, T. Shamspur, M.A. Karimi, E. Naroui, The Scientific World Journal 2012 1-6
• Y. Vazıfeh, E. Jorjanı, A. Bagherıan, Trans. Nonferrous Met. Soc. China 20 (2010) 2371-2378
• G.S. Maier, X. Qui, B. Dobias, Colloids Surfaces A: Physiochem Eng Aspects 122
• Y. Numata, K. Takahasi, R. Liang, Wakamatsu T., Int. J. Miner. Process 53 (1998) 75- 86
• P.K. Ackerman, G.H. Harris, R.R. Klimpel, Aplan F.F., Miner. Metall Proc 16 (1999) 27-35
• R.H. Urbina, Mineral processing and Extractive Metall Rev. 24 (2003) 139-182
• M.J. Pearse, Min. Eng. 18 (2005) 139-149
• A.M. Marabini, M. Barbaro, V. Alesse, Int. J. Miner. Process 33 (1991) 291-306
• Y.R. Jiang, Y.H. Hu, X.F. Cao, Chin. J. Nonfer. Met. 4 (2001) 702-706
• Y.R. Jiang, Z.G. Zin, Y.L. Yi, X.H. Zhou, Miner. Eng. 23 (2010) 830-832
• B.R. Pradip, Colloids and surfaces 205 (2002) 139-148
• D. Myers, Surfactant Science and Technology, VCH Publishers, New York 1998, p. 351.
• M.J. Rosen (Ed.), Surfactants in Emerging Technologies, Surfactant Science Series No. 26, Marcel Dekker, New York (1987) p. 215.
• M.J. Rosen (Ed.), Structure/Performance Relationship in Surfactants, ACS Symposium Series No. 253, ACS Pub., Washington (1984) p. 356.
• I.N. Levine, Quantum Chemistry, Prentice Hall, New Jersey, 1991.
• G. Gece, Corrosion science 50 (2008) 2981-2992
• V.A. Ignatkina, V.A. Bocharov, B.T. puntsukova, D.A. Alekseychuk, Journal of Mining Science 46(3) (2010) 324-332
• C. Hicyılmaz, N.E. Altun, Z. Ekmekci, G. Gokagac, Minerals Engineering 17 (2004) 879-890
• M. Makenzie, SIMME (1986) 139
• J.M. Wie, J.S. Laskowski & S.S. Chang, Colloids and Surfaces 8 (1983) 137-151
• N.K. Khosla, Colloids and Surfaces 8 (1984) 321-398
• J.M.W. Mackenzie, Guar-based reagent. E. and M.J. Jurkey, October (1980) 80-87
• D.W. Fuerstenau, R. Herrera-Urbina, D.W. McGlashan, İnt. J. Miner Process. 58 (2000) 15-33
• G.H. Harris, R. Jia, İnt. J. Miner, Process. 58 (2000) 35-48
• R.M. Rahman, S. Ata, G.J. Jameson, İnt. J. Miner. Process. 106-109 (2012) 70-77
• P. Somasundaran, D.R. Nagaraj, Reagents in mineral industry, I. M. M., London (1980) 209-219
• A. Tobiasz, S. Walas, L. Landowska, J. Konefal-Goral, Talanta 96 (2012) 82-88
• N. Voiculescu, App. Organometallic chemistry 16 (2002) 94-98
• D.W. Fuerstenau, Pradip, Reagents in Mineral Industry. I.M.M., London (1984) 161
• A. Marabini, V. Alesse, M. Barbaro, Mineral Processing Congress. (1988) 1197
• A.M. Marabini, M. Barbaro, A. Falbo, C. Cozza, S. Quaresima, Proc XVIII Int. Miner. Congr., Sydney 15 (1993) 1375
• V. Kurushkin, J. Pombeiro, L. Armando, Coord. Chem. Rev. 181 (1999) 147
• M.H. Chao, S. Kumaresan, Y.S. Wen, S.C. Lin, J.R. Hwu, K.L. Lu, Organometallics 19(4) (2000) 714-717
• A.D. Garonoskii, A.D. Sadimenko, A.I. Uraev, I.S. Vasilchenko, Russ. J. Coor. Chem. 26(5) (2000) 311
• S.G. Sakharov, Zh. Neorg. Khim. 44(1) (1999) 1783
• L.R. Luck, G.D. Mendebhall, Acta Crystallogr. Sect. C. 56(5) (2000) 602-603
• L. Brammer, İmplications of molecular and materials structure for new technologies, NATO Science series, series E, vol. 360. Kluwer academic publishers (1999) 197
• J. Cano, A. Rodriguez-Fortea, P. Alemany, S. Alvarez, E. Ruiz, Chem. Eur. J. 6(2)
• G. J. Kelkar, B.H. Metha, Asian J. Chem. 12(2) (2000) 412-6
• I.O. Fritskii, T.Y. Sliva, R.D. Lampeka, A.Y. Simonov, V. Kravtsov, Kh. Zh. Neorg. Khim. 44(2) (1999) 264-270
• D.R. Nagaray, P. Somasundaran, Recenl Devel. Sep. Sci. 5 (1979a) 81-93
• D.R. Nagaray, P. Somasundaran, Minerals Engineering 38 (1981) 1351-1357
• A.M. Marabini, M. Ciriachi, P. Plescia, M. Barbaro, Minerals Engineering 20 (2007) 1014-1025
• O.S. Bogdanov, A.K. Podnek, V.I. Rjaboi and N.A. Janis, Proc. XIIth Int. Min. Proc. Congr., Sao Paulo, Brazil, (1977)
• Ş. Tokalıoğlu, Ş. Kartal, Microchim Acta 162 (2008) 87-92
• K.A.K. Ebraheem, M.S. Mubarak, S.I. Al-Gharabli., J. Macromol Scienci Pure Appl Chem 39(3) (2002) 217-229
• K.A.K. Ebraheem, S.T. Hamdi, Reactive Functinal Polymers 34 (1997) 5-10
• R.B. Singh, B.S. Garg, R.L. Singh, Talanta 26 (1979) 425-444
• E.A. Cotton, G. Wilkinson, Advanced Inorganic Chemistry, 5th Edition. Wiley, Chichester (1988)
• Y. Marcus, A.S. Kertes, Ion exchange and Solvent Extraction of Metal Complexes (1969) p. 507
• A. Zolotov, Extraction of Chelate Compounds, Humprey Science Publishing (1970)
• G.N. Morrison, H. Freiser, Solvent Extraction of Metal Chelates (1957)
• V. Ramesh, P. Umasundari, K. Kalyan, Spectrochimica Acta Part A 54 (1998) 285- 297
• M.S. Surendra Babu, G. K. Pitchika, K.H. Reddy, G.H. Philip, Main Group Chemistry 8(2) (2009) 101-114
• B. Donnelly, T.C. Downier, R. Grzeskowiak, H.R. Hamburg, D. Short, Corros. Sci. 18 (1977) 109-116
• A.B. Tadros, A.B. Adbennabey, J. Electroanal. Chem. 24 (1988) 433
• J.G.N. Thomas, in: Proceeding of the 5th European Symposium on Corrosion inhibitors, 5 SEIC, Ann. Univ. Ferrara, Italy (1980) 453
• G. Schmitt, Br. Corros. J. 19 (1984) 165
• K.A. Mohamed, R.M. Mohamed, M.A. Mohamed, Journal of molecular structure: theochem 959 (2010) 66-74
• G. Bereket, C. Ogretir, A. Yurt, J. Mol. Struct. (Theochem) 571 (2001) 139-145
• G. Gao, C.H. Liang, Electrochim. Acta 52 (2007) 4554-4559
• M. Roque, T. Pandiyan, J. Cruz, E. Garcia, E. Garcia-Ochoa, Corros. Sci. 50 (2008) 614-624
• K.F. Khaled, M.A. Amin, J. Appl. Electrochem. 38 (2008) 1609-1621
• K. F. Khaled, J. Electrochimica Acta 53 (2008) 3484-3492
• A. Popova, M. Christov, A. Zwetanova, Corros. Sci. 49 (2007) 2131-2143
• A. Zarrouk, B. Hammouti, A. Dafali, M. Bouachrine, H. Zarrol, S. Boukhris, S.S. Al- deyab, J. of Saudi Chemical Society 2011 doi:10.1016/j.jscs.2011.09.011
• I. Lukovits, E. Ka´lma´ n, Zucchi, F., Corrosion 57 (2001) 3-8
• V.S. Sastri, J.R. Perumareddi, Corrosion 53 (1996) 671-678
• R.G. Pearson, Inorg. Chem. 27 (1988) 734-740
• A. Zarrouk, A. Dafali, B. Hammouti, H. Zarrok, S. Boukhris, M. Zertoubi, Int. J. Electrochem. Sci. 5 (2010a) 46-55
• A. Zarrouk, A. Chelfi, A. Dafali, B. Hammouti, S.S. Al-Deyab, I. Warad, N. Benchat, M. Zertoubi,. Int. J. Electrochem. Sci. 5 (2010b) 696-705
• A. Zarrouk, I. Warad, B. Hammouti, A. Dafali, S.S. Al-Deyab, N. Benchat, Int. J. Electrochem. Sci. 5 (2010c) 1516-1526
• W. Li, Q. He, C. Pei, B. Hou, Electrochim. Acta 52 (2007) 6386-6394
• M.S. Masoud, M.K. Awad, M.A. Shaker, M.M.T. El-Tahawy, Corrosion Science 52 (2010) 2387-2396
• K. Fukui, Theory of Orientation and Stereoselection, Springer-Verlag (1975)
• O. Kikuchi, Quant. Struct.-Act. Relat. 6 (1987) 179-184
• S. Martınez, Mater. Chem. Phys. 77 (2002) 97-102
• G. Serdaroğlu, I. J. of Quantum Chemistry 111 (2011) 2464-2475
• G. Liu, H. Zhong, T. Dai, L. Xia, Minerals Engineering 21 (2008) 1050-1054
• A.V. Glembotskii, Tsvet Metal 50(4) (1977) 61-65
• G. Liu, H. Zhong, T. Dai, L. Xia, Wang S., Trans. Nonferrous Met. Soc. 20 (2010) 695-701
• R.G. Pearson, J. of Chem. Edu. 64 (1987) 561-567
• R.G. Pearson, Inorg. Chem. 27 (1988) 734-740
• D.J. Tozer, Proft F.D., J. Phys. Chem. 109 (2005) 8923-8929
• V.P. Gupta, A. Sharma, V. Virdi, V.J. Ram, Spectrochim. Acta, Part A 64 (2006) 57- 67
• A. Lakshmi, V. Balachandran, A. Janaki, J. of Molecular structure 1004 (2011) 51-66
• Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.
• A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J.
• Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J.
• Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A.
• Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N.
• Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.
• Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M.
• Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.
• E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L.
• Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg,
• S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and
• D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.