AB INITIO INVESTIGATION OF 12-CROWN-4 AND BENZO-12-CROWN-4 COMPLEXES WITH Li+, Na+, K+, Zn2+, Cd2+, AND Hg2+

https://doi.org/10.22146/ijc.21488

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

(1) Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Malang; Postgraduate Student of Chemistry Department, Faculty of Mathematic and Natural Sciences, Universitas Gadjah Mada
(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 structure and binding energies of 12-crown-4 and benzo-12-crown-4 complexes with Li+, Na+, K+, Zn2+, Cd2+, and Hg2+were investigated with ab initio calculations using Hartree-Fock approximation and second-order perturbation theory. The basis set used in this study is lanl2mb. The structure optimization of cation-crown ether complexes was evaluated at HF/lanl2mb level of theory and interaction energy of the corresponding complexes was calculated at MP2/lanl2mb level of theory (MP2/lanl2mb//HF/lanl2mb). Interactions of the crown ethers and the cations were discussed in term of the structure parameter of crown ether. The binding energies of the complexes show that all complex formed from transition metal cations is more stable than the complexes formed from alkali metal cations.


Keywords


12-crown-4; benzo-12-crown-4; alkali metals; transition metals

Full Text:

Full Text Pdf


References

[1] Arnaud-Neu, F., Delgado, R., and Chaves, S., 2003, Pure Appl. Chem., 75, 1, 71-102.

[2] Pedersen, C.J., 1987, The Discovery of Crown Ether, Nobel Lecture.

[3] Richens, D.A., Simpson, D., Peterson, S., McGinn, A., and Lamb, J.D., 2000, J. Chromatogr., A, 1016, 155-164.

[4] Saari-Nordhaus, R., Anderson, J.A., and James, M., 2004, J. Chromatogr., A, 1039, 123-127.

[5] Takayanage, T., 2004, Anal. Sci., 20, 255-265.

[6] Pavithran, R., and Reddy, M.L.P., 2004, Radiochim. Acta., 92, 31-38.

[7] Hill, S.E., Feller, D., and Glendening, E.D., 1998, J. Phys. Chem. A, 102, 3813-3819.

[8] Feller, D., and Glendening, E.D., 1996, J. Am. Chem. Soc., 118, 6052-6059.

[9] Wasada, H., Tsutsui, Y., and Yamabe, S., 1996, J. Phys. Chem., 100, 7367-7371.

[10] Al-Rusaese, S., Al-Kahtani, A.A., and El-Azhary A.A., 2006, J. Phys. Chem. A, 110, 8676-8687.

[11] Luboch, E., Dvorkin, A.A., and Simonov A.Y., 1995, J. lncl. Phenom. Mol. Recognit. Chem., 20, 335-351.

[12] http://www.chemcraftprog.com.

[13] Houscroft, C.E., and Sharpe, A.G., 2005, Inorganic Chemistry, 2nd ed., Pearson Education Limited Edinburgh Gate Harlow Essex CM20 2JE England.

[14] Shannon, R.D., 1976, Acta Crystallogr., Sect. A: Found. Crystallogr., 32, 751-767.

[15] Trzaska, S.-N., 2008, Kronenether-Komplexe der Alkalimetallbortetrahydride und aluminiumtetra hydride: Synthesen und Festkörperstrukturen, Dissertation Zur Erlangung des Doktorgrades des Departments Chemie der Universität Hamburg, 20.



DOI: https://doi.org/10.22146/ijc.21488

Article Metrics

Abstract views : 1529 | views : 2097


Copyright (c) 2010 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.