Ab-initio structure, energy and stable Cr isotopes equilibrium fractionation of some geochemically relevant H-O-Cr-Cl complexes

Geochimica et Cosmochimica Acta

Volumn 69, Issue 4, 2005, Pages 851-874

  Ottonello, Giulio ^a   Zuccolini, Marino Vetuschi ^a  

^a UNIVERSITY OF GENOA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMATE; GEOCHEMISTRY; ISOTOPIC FRACTIONATION;

EID: 14044279790     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2004.06.045     Document Type: Article

References (99)

1. M. Accornero Trasporto reattivo del cromo nei corpi idrici circostanti l'area mineraria di Libiola (Sestri Levante, Genova). Tesi Di Laurea in Scienze Geologiche 2004 Universit̀ di Genova
2. R. Åkesson L.G.M. Pettersson M. Sandström U. Wahlgren Ligand field effects in the hydrated divalent and trivalent metal ions of the first and second transition period J. Am. Chem. Soc. 116 1994 8691-8704
3. 2 - doped Argon Matrices J. Chem. Soc. Dalton Trans. 1988 809-817
4. 2) by photolysis of chromium hexacarbonyl in oxygen-doped argon matrixes J. Chem. Soc. Dalton Trans. 1988 2255-2260
5. 6 (M = Cr, W) by the isoelectronic molecules carbon dioxide and nitrous oxide Inorg. Chem. 24 1985 275-281
6. C.F. Baes R.E. Mesmer The Hydrolysis of Cations 1976 John Wiley & Sons New York
7. J.W. Ball R.L. Bassett Ion exchange separation of chromium from natural water matrix for stable isotope mass spectrometric analysis Chem. Geol. 168 2000 123-134
8. J.W. Ball D.K. Nordstrom Critical evaluation and selection of standard state thermodynamic properties for chromium metal and its aqueous ions, hydrolysis species, oxides and hydroxides J. Chem. Eng. Data 43 1998 895-918
9. H.E. Barner R.V. Scheuerman Handbook of thermochemical data for compounds and aqueous species 1978 Wiley New York
10. 4 J. Chem. Soc. Dalton Trans. 1982 505-510
11. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648-5652
12. S. Bell T.J. Dines An ab-initio study of the structures and vibrational spectra of chromium oxo-anoins and oxyhalides J. Phys. Chem. A 104 2000 11403-11413
13. S.P. Best R.S. Armstrong J.K. Beattie Infrared metal ligand vibrations of hexaaquametal(III) ion in alums Inorg. Chem. 19 1980 1958-1961
14. S.P. Best J.K. Beattie R.S. Armstrong Vibrational spectroscopic studies of trivalent hexa-aqua-cations: Single crystal Raman spectra between 275 and 1200 cm-1 of the Caesium alums of Titanium, Vanadium, Chromium, iron, Gallium and Indium J. Chem. Soc. Dalton Trans. 12 1984 2611-2624
15. P. Beutler Hydrolyse inerter Metallaquoionen. Ph.D. Thesis, University of Bern 1976 106
16. J. Bigeleisen The relative reaction velocities of isotopic molecules J. Chem. Phys. 17 1949 675-678
17. J. Bigeleisen M.G. Mayer Calculation of equilibrium constants for isotopic exchange reactions J. Chem. Phys. 15 1947 261-267
18. N. Bjerrum Studies on basic chromic compounds. A contribution to the theory of hydrolysis 1908 Dissertation, Copenhagen
19. A. Bleuzen F. Foglia E. Furet L. Helm A.E. Merbach J. Weber Second coordination water exchange rate and mechanism: Experiments and modeling on hexaaquachromium(III) J. Am. Chem. Soc. 118 1996 12777-12787
20. S.L. Brauer K.E. Wetterhahn Chromium(VI) forms thiolate complex with glutathione J. Am. Chem. Soc. 113 1991 3001-3007
21. 4 anions Polyhedron 20 2001 2269-2277
22. E. Bright Wilson J.C. Decius P.C. Cross Molecular Vibrations 1955 Dover Publications Inc New York
23. F. Brito J. Ascanio S. Mateo C. Hernàndez L. Araujo P. Gili P. Martin-Zarza S. Dominguez A. Mederos Equilibria of chromate (VI) species in acid medium and ab initio studies of these species Polyhedron 16 1997 3835-3846
24. E. Cancès B. Mennucci J. Tomasi A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics J. Chem. Phys. 107 1997 3032-3041
25. M. Cieslak-Golonka Spectroscopy of chromium(VI) species Coord. Chem. Rev. 109 1991 223-249
26. M. Cohen F.H. Westheimer The chromic acid oxidation of isopropyl alcohol in 86.5% acetic acid solution. The chemistry of the chlorochromate ion J. Am. Chem. Soc. 74 1952 4387-4391
27. J. Connor J. Hillier V. Saunders M. Wood M. Barber Ab initio molecular orbital calculation of transition metal complexes. III. Ground states of the permanganate, chromate and vanadate ions as studied by extended basis SCF-MO calculation and x-ray spectroscopy Mol. Phys. 24 1972 497-509
28. P.H. Connett K.E. Wetterhahn In vitro reaction of the carcinogen chromate with cellular thiols and carboxylic acids J. Am. Chem. Soc. 107 1985 428219
29. M. Cossi V. Barone B. Mennucci J. Tomasi Ab initio study of ionic solutions by a polarizable continuum dielectric model Chem. Phys. Lett. 286 1998 253-260
30. C.J. Cramer D.G. Truhlar Implicit solvation models: Equilibria, structure, spectra and dynamics Chem. Rev. 99 1999 2161-2200
31. - Polyhedron 17 1998 1741-1746
32. L.A. Curtiss K. Raghavachari P.C. Redfern J.A. Pople Investigation of the use of B3LYP zero-point energies and geometries in the calculation of enthalpies of formation Chem. Phys. Lett. 270 1997 419-426
33. J.H. Darling M.B. Garton-Sprenger J.S. Ogden Spectroscopic studies on matrix-isolated metal carbonyls. I. Use of oxygen-18 enrichment to obtain characteristic frequency and intensity patterns Symp. Faraday Soc. 8 1974 75-97
34. I. Dellien F.M. Hall G.L. Hepler Chromium, Molybdenum, and Tungsten: Thermodynamic properties, chemical equilibria and standard potentials Chem. Rev. 76 1976 28319
35. 3+ in aqueous solutions J. Am. Chem. Soc. 118 1996 12654-12664
36. K. Dobbs W. Hehre Molecular orbital theory of the properties of inorganic and organometallics compounds. 5. Extended basis sets for first row transition metals J. Comp. Chem. 8 1987 861-879
37. K. Dobbs W. Hehre Molecular orbital theory of the properties of inorganic and organometallics compounds. 6. Extended basis sets for second row transition metals J. Comp. Chem. 8 1987 880-893
38. -: A theoretical study Geochim. Cosmochim. Acta 64 2000 3007-3033
39. A.J. Easteal R. Mills A. Woolf Tracer diffusion, conductance and shear viscosity of chromium(III) perchlorate and chromium(III) chloride solutions at 298.15 K J. Phys. Chem. 93 1989 4968-4972
40. 4 from ab initio calculations Geochim. Cosmochim. Acta 67 2003 1259-1276
41. J.E. Finholt M.E. Thompson R.E. Connick Hydrolitic Polymerization of Chromium (III). 2. A Trimeric Species Inorg. Chem. 20 1981 4151-4155
42. R.M. Garrels C.L. Christ Solutions, Minerals and Equilibria 1965 Freeman Cooper San Francisco
43. A. Götz K.G. Heumann Chromspurenbestimmungen in anorganischen, organischen und wässrigen Proben mit der massenspektrometrischen Isotopenverdünnungsanalyse Fresenius Z. Anal. Chem. 331 1988 123-128
44. G.P. Haight Jr. D.C. Richardson N.H. Coburn Spectrophotometric study of the equilibriums involving mononuclear Cr(VI) species in solutions of various acids Inorg. Chem. 3 1964 1977-1980
45. H.C. Helgeson D.H. Kirkham Theoretical prediction of thermodynamic behavior of aqueous electrolytes at high pressures and temperatures: I. Summary of the thermodynamic/electrostatic properties of the solvent Am. J. Sci. 274 1974 1089-1198
46. J.B.B. Heyns J.J. Cruywagen K.T. Carron Raman spectroscopic investigation of chromium(VI) equilibria - Another look J. Raman. Spectrosc. 30 1999 335-338
47. M.M. Hoffmann J.G. Darab J.L. Fulton An infrared and X-ray absorption study of the equilibria and structures of chromate, bichromate and dichromate in ambient aqueous solutions J. Phys. Chem A 105 2001 1772-1782
48. M.M. Hoffmann J.G. Darab J.L. Fulton An infrared and X-ray absorption study of the structure and equilibrium of chromate, bichromate and dichromate in high-temperature aqueous solutions J. Phys. Chem A 105 2001 6876-6885
49. n- tetrahedral oxyanions J. Chem. Soc. A 1971 1857-1859
50. K. Kambe Paramagnetic susceptibilities of some polynuclear complex salts J. Phys. Soc. Jpn. 5 1950 48-51
51. R.A. Kendall E. Aprà D.E. Bernholdt E.J. Bylaska M. Dupuis G.I. Fann R.J. Harrison J. Ju J.A. Nichols J. Nieplocha T.P. Straatsma T.L. Windus A.T. Wong High performance computational chemistry: An overview of NWChem a distributed parallel application Comp. Phys. Comm. 128 2000 260-283
52. W. Kiefer H.J. Bernstein Resonance Raman effect of the permanganate and chromate ions Mol. Phys. 23 1972 835-851
53. A. Klamt G. Schüürmann COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient J. Chem. Soc. Perkin Trans. 2 1993 799-805
54. W. Kohn L.J. Sham Self consistent equations including exchange and correlation effects Phys. Rev. 140 1965 A1133
55. 4. The bond lengths in tetrahedral oxoanions and oxides of d0transition metals Acta Cryst. B 32 1976 1334-1337
56. C.K. Jørgensen Absorption Spectra and Chem. Bonding in Complexes 1962 Addison-Wesley Reading, Massachusetts
57. W.M. Latimer Oxidation states of the elements and their potentials in aqueous solutions 2nd ed 1952 Prentice-Hall New York
58. C. Lee E. Yang R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 1988 785-789
59. M. Magini X-ray diffraction study of concentrated chromium (III) chloride solutions. I. Complex formation analysis in equilibrium conditions J. Chem. Phys. 73 1980 2499-2505
60. 3+ hydration based on a fully flexible hydrated ion model J. Chem. Phys. 109 1998 1445-1456
61. J.M. Martinez J. Hernandez-Cobos H. Saint-Martin R.R. Pappalardo E.S. Marcos Coupling a polarizable water model to the hydrated ion-water interaction potential: A test on the Cr3+ hydration J. Chem. Phys. 112 2000 2339-2347
62. P. Martin-Zarza P. Gili F.V. Rodriguez-Romero C. Ruiz-Perez X. Solans Preparation and characterization of the dichromates of the organic bases: 2,4′-bipyridyne, 2,2′-dipyridylamine and 4,4′-bipyridyne Polyhedron 14 1995 2907-2917
63. P. Martin-Zarza P. Gili C. Ruiz-Perez F.V. Rodriguez-Romero G. Lotter J.M. Arrieta M. Torrent J. Mestres M. Sol̀ M. Duran Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3,4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate Inorg. Chim. Acta 258 1997 53-63
64. W. Mazurek P.J. Nichols B.O. West Chromium(VI)-thioester formation in N,N-dimethylformamide Polyhedron 10 1991 753-762
65. -. Zur Berechnung exakter Kraftkonstanten von Ionen Spectrochim. Acta 80A 1974 641-649
66. A. Müller E.J. Baran R.O. Carter Vibrational spectra of Oxo-, Thio- and Selenometallates of Transition elements in the Solid State Struct. Bond. 26 1976 81-138
67. A. Muñoz-Páez S. Diaz P.J. Pérez M.E. Martín-Zamora J.M. Martinez R.R. Pappalardo E. Sanchez Marcos EXAFS investigation of the second hydration shell of metal cations in dilute aqueous solutions Physica B 208-209 1995 395-397
68. H. Ohmoto Systematics of sulphus and carbon isotopes in hydrothermal ore deposits Econ. Geol. 67 1972 551-578
69. G. Ottonello M. Vetuschi Zuccolini Calcoli ab-initio di frazionamento isotopico per complessi acquosi del cromo: Evidenze preliminari GEOITALIA 2001 1 2001 452-454
70. D.A. Palmer D. Wesolowski R.E. Mesmer A potentiometric investigation of the hydrolysis of chromate(VI) ion in NaCl media to 175 °C J. Soln. Chem. 16 1987 443-463
71. 3+ in water using an ab initio intermolecular potential J. Phys. Chem. 100 1996 11748-11754
72. M. Pettine F.J. Millero Chromium speciation in seawater: The probable role of the hydrogen peroxide Limnol. Oceanogr. 35 1990 730-736
73. M. Poliakoff K.P. Smith J.J. Turner A.J. Wilkinson Chromyl carbonyl. Synthesis of dicarbonyldioxochromium in low-temperature matrixes J. Chem. Soc. Dalton Trans. 1982 651-657
74. 2- Inorg. Chem. 27 1988 260-264
75. D. Rai B.M. Sass D.A. Moore Chromium (III) Hydrolysis Constants and Solubility of Chromium (III) Hydroxide Inorg. Chem. 26 1987 345-349
76. J.D. Ramsey L. Xia M.W. Kendig L. McCreery Raman spectroscopic analysis of the speciation of dilute chromate solutions Corr. Sci. 43 2001 1557-1572
77. M.C. Read M. Sandström Second sphere hydration of rhodium(III) and chromium(III) in aqueous solution. A large-angle X-ray scattering and EXAFS study Acta Chem. Scand 46 1992 1177
78. F.P. Rotzinger Mechanism of water exchange for the di- and trivalent metal hexaaqua ions of the first transition series J. Am. Chem. Soc. 119 1997 5230-5238
79. F.P. Rotzinger Mechanism and stereochemistry of the water exchange reactios on aqua aminne complexes of chromium: The role of the "spectator" ligands J. Phys. Chem. A 104 2000 8787-8795
80. W.W. Rudolph R. Mason C.C. Pye Aluminium(III) hydration in aqueous solution. A Raman spectroscopic investigation and an ab-initio molecular orbial study of aluminium(III) water clusters Phys. Chem. Chem. Phys. 2 2000 5030-5040
81. H. Sakane A. Muñoz-Páez S. Diaz-Moreno J.M. Martinez R.R. Pappalardo E. Sanchez Marcos Second hydration shell single scattering versus first hydration shell multiple scattering J. Am. Chem. Soc. 120 1998 10397-10401
82. E. Schauble G.R. Rossman H.P. Taylor Jr. Theoretical estimates of equilibrium chromium-isotope fractionations Chem. Geol. 205 2004 99-114
83. A.P. Scott L. Radom Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Müller-Plesset, quadratic configuration interaction, density functional theory and semiempirical scale factors J. Phys. Chem. 100 1996 16502-16513
84. L.V. Serebrennikov A.A. Mal'tsev Interpretation of absorption spectra of chromium dioxide and molybdenum dioxide molecules in argon matrix Vestn. Mosk. Univ. Kim. 16 1975 25119
85. J. Springborg Hydroxo-bridged complexes of chromium(III), cobalt(III), rhodium(III) and iridium(III) Adv. Inorg. Chem. 32 1988 55-169
86. D.R. Stranks T.W. Swaddle Effect of pressure on the kinetics of the exchange of oxygen-18 between hexaaquochromium(III) ion and solvent water. Evidence for an associative interchange mechanism J. Am. Chem. Soc. 93 1971 2783-2784
87. 0 transition metal tetraoxo complexes: A density functional study J. Chem. Phys. 107 1997 4606-4617
88. P.J. Stephens F.J. Devlin C.F. Chabalowski M.J. Frisch Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields J. Phys. Chem 98 1994 11623-11627
89. H. Stünzi W. Marty Early stages of the hydrolysis of chromium(III) in aqueous solution. 1. Characterization of a tetrameric species Inorg. Chem. 33 1983 2145-2150
90. H. Stünzi L. Spiccia F.P. Rotzinger W. Marty Early stages of the Hydrolysis of Chromium (III) in Aqueous Solution. 4. Stability Constants of the Hydrolitic Dimer, Trimer and Tetramer at 25°C and I = 1.0 M Inorg. Chem. 28 1989 66-71
91. J. Tomasi M. Persico Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent Chem. Rev. 94 1994 2027-2094
92. J.A. Tossell D.J. Vaughan Theoretical Geochemistry: Application of Quantum Mechanics in the Earth and Mineral Sciences 1992 Oxford University Press New York, Oxford
93. M. Thompson R.E. Connick Hydrolytic polymerization of Chromium (III). 1. Two dimeric species Inorg. Chem. 20 1981 2279-2285
94. H.C. Urey The thermodynamic properties of isotopic substances J. Chem. Soc. (London) 1 1947 562
95. V.P. Vasil'ev V.N. Vasil'eva O.G. Raskova Enthalpy of the reduction of dichromate in aqueous solution at 25 °C Russ. J. Inorg. Chem. 22 1977 499-502
96. D.D. Wagman W.H. Evans V.B. Parker R.H. Shumm I. Halow S.M. Bailey K.L. Churney R.L. Nuttall The NBS tables of chemical thermodynamic properties J. Phys. Ref. Data 11 supp. 2 1982 392
97. P.G. Wenthold K.L. Jonas W.C. Lineberger Ultraviolet photoelectron spectroscopy of the chromium dioxide negative ion J. Chem. Phys. 106 1997 9961-9962
98. F.C. Xu H.R. Krouse T.W. Swaddle Conjugate base pathway for water exchange on aqueous chromium(III): Variable-pressure and -temperature kinetic study Inorg. Chem. 24 1985 267-270
99. S.E. Ziemniak M.E. Jones K.E.S. Combs Solubility and phase behavior of Cr(III) oxides in lakline media at elevated temperatures J. Soln. Chem. 27 1998 33-66