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

(1) Faculty of Teacher Training and Science Education, Mataram University, Jalan Majapahit 62, Mataram 83251
(2) Austrian Indonesian Centre for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(3) Austrian Indonesian Centre for Computational Chemistry, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(*) Corresponding Author


The structures, energetic and thermodynamic parameters of crown ethers with different cavity size, electron donating/withdrawing substituent groups and donor atoms have been determined with density functional method at B3LYP level of theory in gas and solvent phase. Small core quasi-relativistic effective core potentials was used together with the accompanying SDD basis set for Sr2+ and DZP basis set was used for crown ether atoms. Natural bond orbital (NBO) analysis was evaluated to characterize the distribution of electrons on the complexes. The interaction energy is well correlated with the values of Strontium charge after complexation, the second order interaction energies (E2) and HOMO-LUMO energy gab (∆Egab). The interaction energy and thermodynamics parameters in gas phase are reduced in solvent phase as the solvent molecules weaken the metal-crown ether interaction. The thermodynamic parameters indicated that less feasibility to extract Sr2+ ion directly from pure water without presence of organic solvent. The theoretical values of extraction energy for Sr(NO3)2 salt from aqueous solution in different organic solvent is validated by the experimental trend. This study would have strong contribution in planning the experiments to the design of specific host ligand and screening of solvent for extraction of metal ion.


strontium; crown ether; density functional theory (DFT)

Full Text:

Full Text PDF


[1] Nielsen S.P., 2004, Bone. 35, 3, 583–588.

[2] Pandit-Taskar, N., Batraki, M., and Divgi, C.R., 2004, J. Nucl. Med., 45, 8,1358–1365.

[3] Grüner, B., Plešek, J., Báča, J., Dozol, J.F., Lamare, V., Císařová, I., Bělohradský, M., and Čáslavský, J., 2002, New J. Chem., 26, 7, 867–875.

[4] Pedersen, C.J., 1967, J. Am. Chem. Soc., 89, 26, 7017–7036.

[5] Pannell, K.H., Yee, W., Lewandos, G.S., and Hambrich, D.C., 1977, J. Am. Chem. Soc., 99, 5, 1457–1461.

[6] Todd, T. A., Batcheller, T., Law, J.D., and Herbst, R.S., 2004, Cesium and Strontium Separation Technologies Literature Review, Idaho National Engineering and Environmental Laboratory, INEEL/EXT-04-01895.

[7] Greene, R.N., 1972, Tetrahedron Lett., 13, 18,1793–1796.

[8] Pranowo, H.D., 2006, Indo. J. Chem., 6, 2, 144–149.

[9] Varadwaj, P.R., Varadwaj, A., and Marques, H.M., 2011, J. Phys. Chem. A, 115, 22, 5592–5601.

[10] Yamin, Pranowo, H.D., and Armunanto, R., 2011, Indo. J. Chem., 11, 1, 106–109.

[11] Boda, A., Ali, S.M., Shenoi, M.R.K., Rao, H., and Ghosh, S.K., 2012, J. Mol. Model., 18, 8, 3507–3522.

[12] Boda, A., Ali, S.M., Shenoi, M.R.K., Rao, H., and Ghosh, S.K., 2011, J. Mol. Model., 17, 1091–1108.

[13] Okano, K., Tsukube, H., and Hori, K., 2004, Tetrahedron, 60, 48, 10877–10882.

[14] Diao, K.S., Wang, H.J., and Qiu, J.M., 2009, J. Mol. Struct. THEOCHEM, 901, 1-3, 157–162.

[15] Diao, K.S., Bai, L.J., and Wang, H.J., 2011, Comput. Theor. Chem., 964, 1-3, 18–24.

[16] Shamov, G.A., Schreckenbach, G., Martin, R.L., and Hay, P.J, 2008, Inorg. Chem., 47, 5, 1465–1475.

[17] Hehre, W.J., 2003, A Guide to Molecular Mechanics and Quantum Chemical Calculations, Wavefunction, Inc., Irvine, CA, p. 72.

[18] Jensen, M.P., Dzielawa, J.A., Ricket, P., and Dietz, M.L., 2002, J. Am. Chem. Soc., 124, 36, 10664–10665.

[19] Ansarifard, M., and Rounaghi, G., 2005, J. Inclusion Phenom. Macrocyclic Chem., 52, 1-2, 39–44.

[20] Buschmann, H.J., Dong, H., and Schollmyer, E., 1993, J. Coord. Chem., 30, 3-4, 311–316.

DOI: https://doi.org/10.22146/ijc.21332

Article Metrics

Abstract views : 2055 | views : 2822

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.

Analytics View The Statistics of Indones. J. Chem.