THEORETICAL STUDY ON 15-CROWN-5 COMPLEX WITH SOME METAL CATIONS

https://doi.org/10.22146/ijc.21353

Yahmin Yahmin(1*), Harno Dwi Pranowo(2), Ria Armunanto(3)

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang
(2) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(3) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(*) Corresponding Author

Abstract


The capability of 15-crown-5 ethers to form complexes with some metal cations (Li+, Na+, K+, Zn2+, Cd2+ and Hg2+) was investigated by an ab initio quantum mechanical method. The calculations were performed at the RHF/lanl2mb level of theory. The interaction energies were used to evaluate the metal binding capability of the crown ether. The effect of nature of the metal on the binding properties was also studied. The results of the calculations showed that the interaction energy of the complexes increased in proportion with the ratio of ion charge, electronegativity and ionization potential to the cation diameter. In addition, based on the extraction distribution coefficient in the gas phase, it is found that the 15-crown-5 could not extract metal cations investigated.

Keywords


extraction; 15-crown-5; ab initio; Hartree-Fock

Full Text:

Full Text PDF


References

[1] Wood, D.J., Tranter, T.J., and Todd, T.A., 1995, Solvent Extr. Ion Exch., 13, 5, 829–844.

[2] Blasius, E., and Niles, K.H., 1984, Radiochim. Acta, 35, 3, 173–182.

[3] Pavithran, R., and Reddy, M.L.P., 2004, Radiochim. Acta, 92, 1, 31–38.

[4] Ban, Y., Nomura, M., and Fujii, Y., 2002, J. Nucl. Sci. Technol., 39, 2, 156–159.

[5] Saari-Nordhaus, R., Anderson, J.A., and James, M., 2004, J. Chromatogr. A, 1039, 1-2, 123–127.

[6] Lamb, J.D., Christensen, J.J., Oscarson, J.L., Nielsen, B.L., Asay, B.W., and Izatt, R.M., 1980, J. Am. Chem. Soc., 102, 22, 6820–6824.

[7] Maleknia, S., and Brodbelt, J., 1992, J. Am. Chem. Soc., 114, 11, 4295–4298.

[8] More, M.B., Ray, D., and Armentrout, P.B., 1999, J. Am. Chem. Soc., 121, 2, 417–423.

[9] Anderson, J.D., Paulsen, E.S., and Dearden, D., 2003, Int. J. Mass Spectrom., 227, 1, 63–76.

[10] Hill, S.E., Feller, D., and Glendening, E.D., 1998, J. Phys. Chem. A, 102, 21, 3813–3819.

[11] Hill, S.E., and Feller, D., 2000, Int. J. Mass Spectrom., 201, 1-3, 41–58.

[12] Kim, H-S., 2004, J. Phys. Chem. B, 108, 31, 11753–11759.

[13] Martınez-Haya, B., Hurtado, P., Hortal, A.R., Steill, J.D., Oomens, J., and Merkling, P.J., 2009, J. Phys. Chem. A, 113, 27, 7748–7752.

[14] Inokuchi, Y., Boyarkin, O.V., Kusaka, R., Haino, T., Ebata, T., and Rizzo, T.R., 2011, J. Am. Chem. Soc., 133, 31, 12256–12263.

[15] Kim, H.J., Shin, W.J., Choi, C.M., Lee, J.H., and Kim, N.J., 2008, Bull. Korean Chem. Soc., 29, 10, 1973–1976.

[16] Yahmin, Pranowo, H.D., and Armunanto, R., 2010, Indo. J. Chem., 10, 1, 106–109.

[17] Ochterski, J.W., 2000, Thermochemistry, in Gaussian, help@gaussian.com, Gaussian Inc.

[18] Ochterski, J.W., Petersson, G.A., and Wiberg, K.B., 1995, J. Am. Chem. Soc., 117, 45, 11299–11308.

[19] Hortal, A.R., Hurtado, P., Martınez-Haya, B., Arregui, A., and Banares, L., 2008, J. Phys. Chem. B, 112, 29, 8530–8535.

[20] Gokel, G.W., and Korzeniowski, S.H., 1982, Macrocyclic Polyether Syntheses, Springer-Verlag, New York, p. 14.

[21] Dean, J.A., Lange's Handbook of Chemistry, 15th ed., 1999, McGraw-Hill, Inc. New York.

[22] Marcus, Y., and Asher, L.E., 1978, J. Phys. Chem., 82, 11, 1246–1254.

[23] Tu, C., Surowiec, K., and Bartsch, R.A., 2007, Tetrahedron, 63, 19, 4184–4189.

[24] Tu, C., Surowiec, K. and Bartsch, R.A., 2006, Tetrahedron Lett., 47, 20, 3443–3446.

[25] Diao, K-S., Wang, H-J., and Qiu, Z-M., 2009, J. Solution Chem., 38, 6, 713–724.



DOI: https://doi.org/10.22146/ijc.21353

Article Metrics

Abstract views : 2136 | views : 1912


Copyright (c) 2012 Indonesian Journal of Chemistry

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

 

Indonesian Journal of Chemistry (ISSN 1411-9420 /e-ISSN 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.

Web Analytics View The Statistics of Indones. J. Chem.