STRUCTURE OF IRIDIUM(III) HYDRATION BASED ON AB INITIO QUANTUM MECHANICAL CHARGE FIELD MOLECULAR DYNAMICS SIMULATIONS

https://doi.org/10.22146/ijc.21442

Ponco Iswanto(1*), Ria Armunanto(2), Harno D. Pranowo(3)

(1) Chemistry Department, Faculty of Science and Engineering, Universitas Jenderal Soedirman, Karangwangkal, Purwokerto 53123
(2) Austrian-Indonesian Centre for Computational Chemistry (AIC), Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(3) Austrian-Indonesian Centre for Computational Chemistry (AIC), Chemistry Department, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Sekip Utara, Yogyakarta 55281
(*) Corresponding Author

Abstract


Structural properties of Iridium(III) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevant region was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir3+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 Å. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir3+ ion hydration in the first hydration shell has octahedral structure.

Keywords


ab initio; hydration structure; Iridium(III); MD simulations; QMCF study

Full Text:

Full Text PDF


References

[1] Sandström, M., Persson, I., Jalilehvand, F., Lindquist-Reis, P., Spangberg, D., and Hermansson, K., 2001, J. Synchrotron Rad., 8, 657–659.

[2] Armunanto, R., Schwenk, C.F., Setiaji, A.H.B., and Rode, B.M., 2003, Chem. Phys., 295, 1, 63–70.

[3] Rode, B.M., and Hofer, T.S., 2006, Pure Appl. Chem., 78, 3, 525–539.

[4] Armunanto, R., Schwenk, C.F., and Rode, B.M., 2005, J. Phys. Chem. A, 109, 20, 4437–4441.

[5] Hofer, T.S., Randolf, B.R., and Rode, B.M., 2008, J. Phys. Chem. B, 112, 37, 11726–11733.

[6] Pribil, A.B., Hofer, T.S., Vchirawongkwin, V., Randolf, B.R., and Rode, B.M., 2008, Chem. Phys., 346, 182–185.

[7] Azam, S.S., Hofer, T.S., Randolf, B.R., and Rode, B.M., 2009, Chem. Phys. Lett., 470, 1-3, 85–89.

[8] Azam, S.S., Hofer, T.S., Bhattacharjee, A., Lim, L.H.V., Pribil, A.B., Randolf, B.R., and Rode, B.M., 2009, J. Phys. Chem. B, 113, 27, 9289–9295.

[9] Bhattacharjee, A., Hofer, T.S., Pribil, A.B., Randolf, B.R., Lim, L.H.V., Lichtenberger, A.F. and Rode, B.M., 2009, J. Phys. Chem. B, 113, 39, 13007–13013.

[10] Lim, L.H.V., Hofer, T.S., Pribil, A.B., and Rode, B.M., 2009, J. Phys. Chem. B, 113, 13, 4372–4378.

[11] Patnaik, P., 2003, Handbook of Inorganic Chemicals, Mc-Graw Hill, New York, 409.

[12] Tanaka, R., Yamashita, M., and Nozaki, K., 2009, J. Am. Chem. Soc., 131, 40, 14168–14169.

[13] Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Jr., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., and Pople, J.A., 2003, Gaussian 03, Gaussian, Inc., Pittsburgh PA.

[14] Hofer, T.S., Pribil, A.B., Randolf, B.R., and Rode, B.M., 2008, The QMCFC package 1.3.1, Innsbruck, Austria.

[15] Hay, P.J., and Wadt, W.R., 1985, J. Chem. Phys., 82, 1, 299–310.

[16] Dunning, T.H., 1970, J. Chem. Phys., 53, 7, 2823–2833.

[17] Helm, L., and Merbach, A.E., 1999, Coord. Chem. Rev., 187, 151–181.

[18] Kanemitsu, H., Harada, R., and Ogo, S., 2010, Chem. Commun., 46, 3083–3085.



DOI: https://doi.org/10.22146/ijc.21442

Article Metrics

Abstract views : 1474 | views : 1168


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.