Theoretical studies on aluminate and sodium aluminate species in models for aqueous solution: A1(OH)3, Al(OH)4-, and NaAl(OH)4

American Mineralogist

Volumn 84, Issue 10, 1999, Pages 1641-1649

  Tossell, J A ^a  

^a Bldg 142   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; CALCULATIONS; DISSOCIATION; ELECTRIC FIELDS; ELECTRIC LINES; ENTHALPY; ENTROPY; FREE ENERGY; GASES; HYDRATION; IONS; MOLECULES; QUANTUM THEORY; SHIELDING; SILICATES; SODIUM ALUMINATE; ALUMINUM HYDROXIDE;

ELECTRIC FIELD GRADIENTS; ENERGETIC PROPERTIES; EXPLICIT WATER MOLECULES; IR AND RAMAN SPECTRA; OH STRETCHING FREQUENCIES; QUANTUM-MECHANICAL CALCULATION; SYMMETRIC STRETCHING; ZERO-POINT ENERGIES;

SODIUM COMPOUNDS;

ALUMINUM; AQUEOUS SOLUTION; SPECIATION (CHEMISTRY);

EID: 0033373811     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am-1999-1019     Document Type: Article

References (36)

1. 2+ cation. Journal of the Chemical Society. Faraday Transactions 1,76,2212-2220.
2. Akitt, J.W. and Gessner, W. (1984) Aluminum-27 nuclear magnetic resonance investigations of highly alkaline aluminate solutions. Journal of the Chemical Society, Dalton Transaction., 147-148.
3. Andersen, G.M. (1995) Is there alkali-aluminum complexing at hightemperatures and pressures? Geochimica el Cosmochimica Acta, 59,2155-2161.
4. Castet, S., Dandurand, J.-L., Schott, J., and Gout, R. (1993) Bochmite solubilityand aqueous aluminum speciation in hydrothermal solutions (90-350 °C): Experimental study and modeling. Geochimica et Cosmochimica Acta, 57,4869-4884.
5. Coc, J.V. (1994) Connecting cluster ions and bulk aqueous solvation. A new determination of bulk single ion solvation enthalpies. Chemical Physics Letters, 229, 161-168.
6. Diakonov, I., Pokrovski, G., Castet, S., Schott, J., and Gout, R. (1994) Experimental study of Na-Al complexing in hydrothermal solutions, (abstract) Goldschmidt Conference Edinburgh, p. 227-228.
7. Diakonov, I., Pokrovskii, G., Schott, J., Castet, S., and Gout, R. (1996) An experimental and computational study of sodium-aluminum complexing in crustal fluids. Geochimica et Cosmochimica Acta, 60, 197-211.
8. Dracger, J., Ritzhaupt, G., and Devlin, J.P (1979) Matrix spectra, forccconstants, and structures for M'ClOj- and hydrated alkali metal perchlorate ion pairs. Inorganic Chemistry, 18,1808-1811.
9. Eremin, N.I., Yolokhov, Y.A., and Mironov, V.E. (1974) Structure andbehaviour of aluminate ions in solution. Russian Chemical Reviews, 43,92-106.
10. Foresman, J.B. and Frisch, A. (1996) Exploring Chemistry with Electronic Structure Methods, 2 Ed., GAUSSIAN, Pittsburgh, PA.
11. Frisch, M.J. et al. (1994) GAUSSIAN94, Rev, B.3, Gaussian, Inc., Pittsburgh, PA.
12. Hehre, W.J., Radom, L., Schleyer, P.v.R., and Pople, J.A. (1986) Ab Initio Molecular Orbital Theory, Wiley.
13. Heiz, G.R., Tosseil, J.A., Chamock, J.M., Pattrick, R. A.D., Vaughan, D.J., and Garner, C.D. (1995) Oligomerization in As(III) sulfide solutions: Theoretical constraints and spectroscopic evidence. Geochimica et Cosmochimica Acta, 59, 4591-4604.
14. Hinion, J.F., Guthrie, PL., Pulay, P., and Wolinski, K. (1993) Ab initio quantummechanical chemical-shift calculations for the sSi nucleus in a variety of compounds. Journal of Magnetic Resonance, A103, 188-190.
15. 2O, and its dehydration product. Journal of Solid State Chemistry, 115, 126-139.
16. Marcus, Y. (I9S6) The hydration entropies of ions and Iheir effects on the structure of water. Journal of the Chemical Society, Faraday Transactions 1,82,233-242.
17. 1988) Ionic radii in aqueous solutions. Chemical Reviews, 88, 1475-1498.
18. Martell, A.E. (1992) Determination and use of stability constants. VCH Publications.
19. Miller, A.G. and Macklin, J.W. (1985) Vibrational spectroscopic studies ofsodium pcrchlorate contact ion pair formation in aqueous solution. Journal of Physical Chemistry, 89, 11293-1201.
20. Miller, A.C., Franz, J.A., and Macklin, J.W. (19S5) Chlorine-35 nuclear magnetic resonance study of aqueous sodium perchlorate association. Journal of Physical Chemistry, 89, 1190-1191.
21. Moolcnaar, R.J., Evans, J.C., and McKeever, L.D. ( 1970) The structure of the aluminate ion in solutions at high pH. Journal of Physical Chemistry, 74, 3629-3636.
22. 29Si NMR chemical shifts of silicate species: Ab initio study of environment and structure effects. Journal of the American Chemical Society, 118,13015-13020
23. Pokrovskii, V.A. andllelgeson, U.C. (1995) Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system Al:Oj-H;O-NaCl. American Journal of Science, 295,1255-1342.
24. Pople, J.A., Scott, A.P., Wong, M.W., and Radom, L. (1993) Scaling factois for obtaining fundamental vibrational frequencies and zero-point energies from 1 HF/ 6-3 IG* and MP2/6-31G* harmonic frequencies. Israeli Journal of Chemistry, 33, 345-350.
25. Rashin, A.A. and Honig, B. (1985) Réévaluation of the Bom model of ion hydration. Journal of Physical Chemistry, 89,5588-5593.
26. Schmidt, M.W. et al. (1993) General atomic and molecular electronic structure system. Journal of Computational Chemistry, 14, 1347-1363.
27. Stebbins, J.F., McMillan, P.P., and Dingwell, D.B., eds. (1995) Structure, dynamics and properties of silicate melts. Mineralogist Society of America Reviews in Mineralogy, 32.
28. Stevens, WJ., Krauss, M., Basch, H., and Jansen, P.O. (1992), Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth, and fifth-row atoms. Canadian Journal of Chemistry, 70,612-630.
29. 4 aluminosilicate molecules and implications for the interpretation of hydrous aluminosilicate glass NMR spectra. Journal of Physical Chemistry A, 101,2715-2722.
30. Tawa. G.J., Topol, I.A., Burl, S.K., Caldwell, R.A., and Rashin, A.A. ( 1998) Calculation of the aqueous solvation free energy of the proton. Journal of Chemical Physics, 109,4852-4863.
31. Tossell, J.A. (1997) Theoretical studies on arsenic oxide and hydroxide species in minerals and in aqueous solution. Gcochimica ct Cosmochimica Acta, 61,1613-1623.
32. 3+ species in aqueous solution. Journal of Magnetic Resonance, 135,203-207.
33. Uematsu, M. and Franck, E.U. (1980) Static dielectric constant of water and steam. Journal of Physical Chemistry Reference Data, 9,1291-1306.
34. Walther, J.V. (1997) Experimental determination and interpretation of the solubility of corundum in H;O between 350 and 600 °C from 0.5 to 2.2 kbar. Gcochmica et Cosmochimica Acta, 61,4955-4964.
35. Wesolowski, D.J. and Palmer, D.A. (1994) Aluminum speciation and equilibria in aqueous solution: V. Gibbsite solubility at 50 °C and pH 3-9 in 0.1 molal NaCl solutions (a general model for aluminum speciation; analytical methods). Geochimica et Cosmochimica Acta, 58,2947-2969.
36. Wiberg, K.B., Castejon, H., and Keith, T.A. (1996) Solvent effects: 6. A comparison between gas phase and solution acidities. Journal of Computational Chemistry, 17, 185-190.