Characterization of structure and dynamics of the solvated indium(III) ion by an extended QM/MM molecular dynamics simulation

Computational and Theoretical Chemistry

Volumn 1050, Issue , 2014, Pages 74-82

  Vchirawongkwin, Viwat ^a   Tongraar, Anan ^b   Kritayakornupong, Chinapong ^c  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b SURANAREE UNIVERSITY OF TECHNOLOGY   (Thailand)

^c KING MONGKUT'S UNIVERSITY OF TECHNOLOGY THONBURI   (Thailand)

Author keywords

Associative interchange (Ia) mechanism; Hydration structure; Indium(III) ion; Ligand exchange processes; Structure making effect; Vibrational frequency

Indexed keywords

EID: 84911406221     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.10.016     Document Type: Article

References (64)

1. Yadav J.S., Antony A., George J., Subba Reddy B.V. Recent developments in indium metal and its salts in organic synthesis. Eur. J. Org. Chem. 2010, 2010:591-605.
2. Tanaka A., Hirata M., Kiyohara Y., Nakano M., Omae K., Shiratani M., Koga K. Review of pulmonary toxicity of indium compounds to animals and humans. Thin Solid Films 2010, 518:2934-2936.
3. Usami M., Nakajima M., Mitsunaga K., Miyajima A., Sunouchi M., Doi O. Proteonic analysis of indium embryotoxicity in cultured postimplantation rat embryos. Reprod. Toxical. 2009, 28:477-488.
4. 3 mixed oxide in the presence of carbon dioxide. J. Catal. 2010, 272:101-108.
5. 3 mixed oxide catalysts. Catal. Commun. 2011, 12:1063-1066.
6. Zimmermann Y.-S., Schäffer A., Hugi C., Fent K., Corvini P.F.-X., Lenz M. Organic photovoltaics: potential fate and effects in the environment. Environ. Int. 2012, 49:128-140.
7. Chou W.-L., Yang K.-C. Effect of various chelating agents on supercritical carbon dioxide extraction of indium(III) ions from acidic aqueous solution. J. Hazard. Mater. 2008, 154:498-505.
8. Chou W.-L., Huang Y.-H. Electrochemical removal of indium ions from aqueous solution using iron electrodes. J. Hazard. Mater. 2009, 172:46-53.
9. Hsieh S.-J., Chen C.-C., Say W.C. Process for recovery of indium from ITO scraps and metallurgic microstructures. Mater. Sci. Eng. B 2009, 158:82-87.
10. Li J., Gao S., Duan H., Liu L. Recovery of valuable materials from waste liquid crystal display panel. Waste Manage. 2009, 29:2033-2039.
11. Ogi T., Tamaoki K., Saitoh N., Higashi A., Konishi Y. Recovery of indium from aqueous solutions by the Gram-negative bacterium Shewanella algae. Biochem. Eng. J. 2012, 63:129-133.
12. Thanh L.H.V., Liu J.-C. Flotation separation of soluble and colloidal indium from aqueous solution. Ind. Eng. Chem. Res. 2014, 53:1242-1248.
13. 2. Acta Chem. Scand. 1961, 15:1437-1453.
14. 2O. J. Chem. Soc. Dalton Trans. 1981, 2105-2111.
15. 2O(M=Al, Cr, Fe, Rh or In). Aust. J. Chem. 1990, 43:393-398.
16. 2O. Zh. Neorg. Khim. 1999, 44:532-535.
17. 3-}∞: a metal-organic framework of distorted NbO-like net (pzdc=pyrazine-2,3-dicarboxylato). Chem. Lett. 2003, 32:796-797.
18. Armstrong R.S., Beattie K.B., Best S.P., Braithwaite G.P., del Favero P., Skelton B.W., White A.H. Asut. J. Chem. 1990, 43:393.
19. - as supramolecular adducts with cucurbituril and related studies. Eur. J. Inorg. Chem. 2001, 167-172.
20. Topel Ö., Persson I., Lundberg D., Ulström A.-S. On the structure of the N, N'-dimethylpropyleneurea and dimethylsolfoxide solvated gallium(III) and indium(III) ions and bromide complexes in solution and solid state and complex formation of gallium(III) and Indium(III) bromide systems in N, N'-dimethylpropyleneurea. Inorg. Chim. Acta 2010, 363:988-994.
21. Hester R.E., Grossman W.E.L. Low frequency bands in the Raman spectra of aqueous indium(III) solution. Spectrochim. Acta 1967, 23A:1945-1946.
22. Brown P.L., Ellis J., Sylva R.N. The hydrolysis of metal ions. Part 4. Indium(III). J. Chem. Soc. Dalton Trans. 1982, 1911-1914.
23. 3+. Acta Chem. Scand. 1982, A36:611-622.
24. Caminiti R., Johansson G., Toth I. On the structure of polynuclear hydrolysis complexes of indium(III) in aqueous solution. Acta Chem. Scand. 1986, A40:435-440.
25. Fratiello A., Lee R.E., Niihara M., Schuster R.E. Proton magnetic resonance coordination number study of Al(III), Be(II), Ga(III), In(III), and Mg(II) in water and aqueous solvent mixtures. J. Chem. Phys. 1968, 48:3705-3711.
26. Maeda M., Ohtaki H. An X-ray diffraction study on the structure of the aqua indium(III) ion in the perchlorate solution. Bull. Chem. Soc. Jpn. 1977, 50:1893-1894.
27. Celeda J., Tuck D.G. A densimetric study of indium(III) species in mineral acid solutions. J. Inorg. Nucl. Chem. 1974, 36:373-378.
28. Caminiti R., Paschina G. An X-ray diffraction study of the structure of the aqua indium(III) ion in indium sulphate solution. Chem. Phys. Lett. 1981, 82:487-491.
29. Cabaço M.I., Gaspar A.M., de Morais C.M., Marques M.A. Structure of concentrated aqueous solutions of indium chloride and bromide. modelling of the structure of electrolyte solutions. J. Phys.: Condens. Matter 2000, 12:2623-2636.
30. Johansson G. Structures of complexes in solution derived from X-ray diffraction measurements. Adv. Inorg. Chem. 1992, 39:159-232.
31. Ohtaki H., Radnai T. Structure and dynamics of hydrated ions. Chem. Rev. 1993, 93:1157-1204.
32. Seward T.M., Henderson C.M.B., Charnock J.M. Indium(III) chloride complexing and solvation in hydrothermal solution to 350°C: an EXAFS study. Chem. Geol. 2000, 167:117-127.
33. Lindqvist-Reis P., Muñoz-Páez S., Díaz-Moreno S., Pattanaik I., Persson I., Sandström M. The structure of the hydrated gallium(III), indium(III), and chromium(III) ions in aqueous solution. A large angle X-ray scattering and EXAFS study. Inorg. Chem. 1998, 37:6675-6683.
34. Rudolph W.W., Fischer D., Tommey M.R., Pye C.C. Indium(III) hydration in aqueous solutions of perchlorate, nitrate and sulfate. Raman and infrared spectroscopic studies and ab initio molecular orbital calculations of indium(III)-water clusters. Phys. Chem. Chem. Phys. 2004, 6:5145-5155.
35. Mink J., Németh C., Hajba L., Sandström M., Goggin P.L. Infrared and Raman spectroscopic and theoretical studies of hexaaqua metal ions in aqueous solution. J. Mol. Struct. 2003, 661-662:141-151.
36. 3+ and new experimental data. J. Am. Chem. Soc. 1998, 120:6569-6577.
37. 2+ ion in aqueous solution: Ab initio QM/MM molecular dynamics simulations. J. Comput. Chem. 2008, 29:115-121.
38. 2+ ion in aqueous solution: a hybrid QM/MM molecular dynamics simulation. Dalton Trans. 2010, 39:1176-1178.
39. 2+ ion in aqueous solution: a hybrid ab initio quantum mechanical/molecular mechanical molecular dynamics simulation. Chem. Phys. Lett. 2008, 445:207-212.
40. Hofer T.S., Randolf B.R., Rode B.M. Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution-extended ab initio QM/MM MD simulations. Phys. Chem. Chem. Phys. 2005, 7:1382-1387.
41. 3+ ion in water. J. Comput. Chem 2007, 28:1057-1067.
42. Bergström P.-Å., Lindgren J., Read M.C., Sandström M. Infrared spectroscopic evidence for second-sphere hydration in aqueous solution of aluminum(3+), chromium(3+) and rhodium(3+). J. Phys. Chem. 1991, 95:7650-7665.
43. Vchirawongkwin V., Kritayakornupong C., Tongraar A., Rode B.M. Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation. Dalton Trans. 2012, 41:11889-11897.
44. III ion in aqueous solution: extended ab initio QM/MM molecular dynamics simulations. ChemPhysChem 2004, 5:1499-1506.
45. 3+. J. Phys. Chem. A 2002, 106:10584-10589.
46. Stevens W.J., Krauss M., Basch H., Jasien P.G. Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms. Can. J. Chem. 1992, 70:612-630.
47. Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
48. Dunning T.H., Hay P.J. Modern Theoretical Chemistry: Methods of Electronic Structure Theory 1977, vol. 3. Plenum Press, New York.
49. 2 molecules. Bull. Chem. Soc. Jpn. 1965, 38:814-824.
50. Ahlrichs R., Bär M., Häser M., Horn H., Kölmel C. Electronic structure calculations on workstation computers: the program system turbomole. Chem. Phys. Lett. 1989, 162:165-169.
51. R. Ahlrichs, M. von Arnim, Methods and Techniques in Computational Chemistry: METECC-95, Cagliari, Sardinia, 1995.
52. von Arnim M., Ahlrichs R. Performance of parallel TURBOMOLE for density functional calculations. J. Comput. Chem. 1998, 19:1746-1757.
53. Stillinger F.H., Rahman A. Revised central force potentials for water. J. Chem. Phys. 1978, 68:666-670.
54. Bopp P., Janscó G., Heinzinger K. An improved potential for non-rigid water molecules in the liquid phase. Chem. Phys. Lett. 1983, 98:129-133.
55. Berendsen H.J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., Haak J.R. Berendsen algorithm for keeping the simulation temperature. J. Phys. Chem. 1984, 81:3684.
56. Adams D.J., Adams E.H., Hills G. Reaction field. J. Mol. Phys. 1979, 38:387.
57. Brooks B.R., Bruccoleri R.E., Olafson B.D., States D.J., Swaminathan S., Karplus M. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J. Comput. Chem. 1983, 4:187-217.
58. Hofer T.S., Tran H.T., Schwenk C.F., Rode B.M. Characterisation of dynamics and reactivities of solvated Ions by ab initio simulations. J. Comput. Chem. 2004, 25:211-214.
59. DeFrees D.J., McLean A.D. Molecular orbital predictions of the vibrational frequencies of some molecular ions. J. Chem. Phys. 1985, 82:333-341.
60. Grev R.S., Janssen C.L., Schaefer H.F. Concerning zero-point vibrational energy corrections to electronic energies. J. Chem. Phys. 1991, 95:5128-5132.
61. Scott A.P., Random L. Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, Density Functional Theory, and semiempirical scale factors. J. Phys. Chem. 1996, 100:16502-16513.
62. Hofer T.S., Randolf B.R., Rode B.M. The influence of quantum forces on molecular dynamics simulation results for hydrated aluminium(III). Chem. Phys. Lett. 2006, 422:492-495.
63. Glass G.E., Schwabacher W.B., Tobias R.S. Oxygen-17 nuclear magnetic resonance studies on the hydration of organometallic cations. Inorg. Chem. 1968, 7:2471-2478.
64. 3+ ion in dilute aqueous solution: An ab initio QM/MM molecular dynamics simulation. J. Comput. Chem. 2009, 30:2777-2783.