The iron-isotope fractionation dictated by the carboxylic functional: An ab-initio investigation

Geochimica et Cosmochimica Acta

Volumn 72, Issue 24, 2008, Pages 5920-5934

  Ottonello, G ^a   Vetuschi Zuccolini, M ^a  

^a UNIVERSITY OF GENOA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; GIBBS FREE ENERGY; IRON; ISOTOPIC FRACTIONATION; THERMODYNAMIC PROPERTY;

EID: 56549095983     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2008.09.027     Document Type: Article

References (61)

1. Barone V., Cossi M., and Tomasi J. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. J. Chem. Phys. 107 (1997) 3210-3221
2. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98 (1993) 5648-5652
3. Ben Naim A. Solvation Thermodynamics (1987), Plenum Press, New York
4. Bigeleisen J., and Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 13 (1947) 261-267
5. Brantley S.L., Liermann L.J., Guynn R.L., Anbar A., Scopini G.A., and Barling J. Fe isotopic fractionation during mineral dissolution with and without bacteria. Geochim. Cosmochim. Acta 68 (2004) 3189-3204
6. Bright Wilson E., Decius J.C., and Cross P.C. Molecular Vibrations (1955), Dover Publications Inc., New York
7. Burneau A., Génin F., and Quilès F. Ab initio study of the vibrational properties of acetic acid monomers and dimers. Phys. Chem. Chem. Phys. 2 (2000) 5020-5029
8. Bylaska E.J., de Jong W.A., Kowalski K., Straatsma T.P., Valiev M., Wang D., Aprà E., Windus T.L., Hirata S., Hackler M.T., Zhao Y., Fan P.D., Harrison R.J., Dupuis M.A., Smith D.M., Nieplocha J., Tipparaju V., Krishnan M., Auer A.A., Nooijen M., Brown E., Cisneros G., Fann G.I., Früchtl H., Garza J., Hirao K., Kendall R., Nichols J.A., Tsemekhman K., Wolinski K., Anchell J., Bernholdt D., Borowski P., Clark T., Clerc D., Dachsel H., Deegan M., Dyall K., Elwood D., Glendening E., Gutowski M., Hess A., Jaffe J., Johnson B., Ju J., Kobayashi R., Kutteh R., Lin Z., Littlefield R., Long X., Meng B., Nakajima T., Niu S., Pollack L., Rosing M., Sandrone G., Stave M., Taylor H., Thomas G., van Lenthe J., Wong A., and Zhang Z. NWChem: A Computational Chemistry Package for Parallel Computers, Version 5.0 (2006), Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA
9. Caminati W., Scappini F., and Corbelli G. Equilibrium configuration of acetic acid. J. Mol. Spectrosc. 75 2 (1979) 327-332
10. Cancès E., Mennucci B., and Tomasi J. 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
11. a from dielectric continuum theory. J. Phys. Chem. A 106 (2002) 7413-7422
12. Cossi M., Barone V., Mennucci B., and Tomasi J. Ab initio study of ionic solutions by a polarizable continuum dielectric model. Chem. Phys. Lett. 286 (1998) 253-260
13. Curtiss L.A., Raghavachari K., Redfern P.C., and Pople J.A. Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation. J. Chem. Phys. 106 (1997) 1063-1079
14. Derissen J.L. A reinvestigation of the molecular structure of acetic acid monomer and dimer by gas electron diffraction. J. Mol. Struct. 7 (1971) 67-80
15. Duncan A.B.F., and Pople J.A. The structure of some simple molecules with lone pair electrons. Trans. Faraday Soc. 49 (1953) 217-227
16. Edwards H.G.M., and Lewis I.R. Vibrational spectroscopic studies of iron (II) acetate. J. Mol. Struct. 296 (1993) 15-20
17. El-Azhary A.A., and Suter H.U. Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods. J. Phys. Chem. 100 (1996) 15056-15063
18. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., 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., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, Revision A.9 (1998), Gaussian, Inc., Pittsburgh, PA
19. 3COOD. I. Spectres infrarouges des monomers. J. Chim. Phys. 62 (1965) 137-145
20. Hill P.S., and Schauble E.A. Modeling the effects of bond environment on equilibrium iron isotope fractionation in ferric aquo-chloro complexes. Geochim. Cosmochim. Acta 72 (2008) 1939-1958
21. Kendall R.A., Apra E., Bernholdt D.E., Bylaska E.J., Dupuis M., Fann G.I., Harrison R.J., Ju J., Nichols J.A., Nieplocha J., Straatsma T.P., Windus T.L., and Wong A.T. High performance computational chemistry: An overview of NWChem a distributed parallel application. Comput. Phys. Commun. 128 (2000) 260-283
22. a scale. J. Chem. Phys. 107 (2003) 9380-9386
23. Klicic J.J., Friesner R.A., Liu S.Y., and Guida W.C. Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods. J. Phys. Chem. A 106 (2002) 1327-1335
24. Lascombe J., Haurie M., and Josien M.L. Influence des solvants sur la vibration de valence C-NuO de quelques acides monocarboxyliques - etude par spectroscopie infrarouge. J. Chem. Phys. Phys.-Chim. Biol. 59 (1962) 1233-1246
25. Lee C., Yang E., and Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37 (1988) 785-789
26. Maçoas E.M.S., Khriatchtchev L., Pettersson M., Fausto R., and Räsänen M. J. Am. Chem. Soc. 125 (2003) 16188
27. Maçoas E.M.S., Khriatchtchev L., Fausto R., and Räsänen M. Photochemistry and vibrational spectroscopy of the trans- and cis-conformers of acetic acid in solid Ar. J. Phys. Chem. A 108 (2004) 3380-3389
28. Marin B., Valladon M., Polve M., and Monaco A. Reproducibility testing of a sequential extraction scheme for the determination of trace metal speciation in a marine reference sediment by inductively coupled plasma-mass spectrometry. Anal. Chim. Acta 342 (1997) 91-112
29. Martell A.E., and Smith R.M. Crytical Stability Constants. First Supplement vol. 5 (1983), Plenum Press, New York
30. Mennucci B., and Tomasi J. Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 106 (1997) 5151-5158
31. Mennucci B., Cancès E., and Tomasi J. Evaluation of solvent effects in isotropic and anisotropic dielectrics and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation, and numerical applications. J. Phys. Chem. B 101 (1997) 10506-10517
32. * basis set for first-row transition metals. J. Chem. Phys. 118 (2003) 7775-7782
33. Ochterski J.W., Petersson G.A., and Montgomery Jr. J.A. A complete basis set model chemistry. V. Extension to six or more heavy atoms. J. Chem. Phys. 104 (1996) 2598-2619
34. Ottonello G., and Marini L. A thermodynamic approach to bio-availability and transport properties of toxic metals in soils. Geochemical Baselines of Italy (2003), Pacini Editore, Pisa 9-168
35. Ottonello G., and Vetuschi Zuccolini M. Ab initio thermochemistry of some geochemically relevant molecules in the system Cr-O-H-Cl. Geochim. Cosmochim. Acta 69 (2005) 3505-3518
36. Petersson G.A., Tensfeldt T.G., and Montgomery Jr. J.A. A complete basis set model chemistry. 3. The complete basis set-quadratic configuration-interaction family of methods. J. Chem. Phys. 94 (1991) 6091-6101
37. Pierotti R.A. A scaled particle theory of aqueous and nonaqueous solutions. Chem. Rev. 76 (1976) 717-726
38. Polyakov V.B. Equilibrium fractionation of the iron isotopes: estimation from Mossbauer spectroscopy data. Geochim. Cosmochim. Acta 61 (1997) 4213-4217
39. Polyakov V.B., and Kharlashina N.N. The use of heat capacity data to calculate carbon isotope fractionation between graphite, diamond, and carbon dioxide: a new approach. Geochim. Cosmochim. Acta 59 (1995) 2561-2572
40. Polyakov V.B., Clayton R.N., Horita J., and Mineev S.D. Equilibrium iron isotope fractionation factors of minerals: reevaluation from the data of nuclear inelastic resonant X-ray scattering and Mössbauer spectroscopy. Geochim. Cosmochim. Acta (2007) 10.1016/j.gca.2007.05.019
41. * basis set for atoms K through Zn. J. Chem. Phys. 109 (1998) 1223-1229
42. Rauret G., Lopez Sanchez J.F., Sahuquillo A., Rubio R., Davidson C., Ure A., and Quevauviller Ph. Improvement of the BCR three-step sequential extraction procedure prior to the certification of new sediment and soil reference materials. J. Environ. Monitor. 1 (1999) 57-61
43. Reuter J.H., and Perdue E.M. Importance of heavy metal-organic matter interactions in natural waters. Geochim. Cosmochim. Acta 41 (1977) 325-334
44. Sato H., and Hirata F. The syn-/anti-conformational equilibrium of acetic acid in water studied by the RISM-SCF/MCSCF method. J. Mol. Struct. (THEOCHEM) 113 (1999) 461-462
45. Schäfer A., Horn H., and Ahlrichs R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys. 97 (1992) 2571-2577
46. Scott A.P., and Radom L. Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J. Phys. Chem. 100 (1996) 16502-16513
47. Semmler J., and Irish D.E. Vibrational spectral studies of solutions at elevated temperatures and pressures. IX. Acetic acid. J. Solution Chem. 17 (1988) 805-824
48. Shimanouchi T. Tables of molecular vibrational frequencies consolidated. Natl. Bureau Stand. 1 (1962) 1-160
49. Shock E.L., and Koretsky C.M. Metal-organic complexes in geochemical processes: calculation of standard partial molal thermodynamic properties of aqueous acetate complexes at high pressures and temperatures. Geochim. Cosmochim. Acta 57 (1993) 4899-4922
50. Smith R. M. and Martell A. E. (1977) Crytical Stability Constants. Volume 3: Other Organic Ligands. Plenum Pub. Co., New York.
51. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98 45 (1994) 11623-11627
52. Sutherland R.A. Comparison between non-residual Al, Co, Cu, Fe, Mn, Ni, Pb and Zn released by a three-step sequential extraction procedure and a dilute hydrochloric acid leach for soil and road deposited sediment. Appl. Geochem. 17 (2002) 353-365
53. Tissandier M.D., Cowen K.A., Feng W.Y., Gundlach E., Cohen M.H., Earhart A.D., and Coe J.V. The proton's absolute aqueous enthalpy and Gibbs free energy of solvation from clester-ion solvation data. J. Phys. Chem. 102 (1998) 7787-7794
54. Tomasi J., and Persico M. Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem. Rev. 94 (1994) 2027-2094
55. Tomasi J., Mennucci B., and Cancès E. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level. J. Mol. Struct. (THEOCHEM) 464 (1999) 211-226
56. Turi L., and Dannenberg J.J. Molecular orbital study of acetic acid aggregation. 1. Monomers and dimmers. J. Phys. Chem. 97 (1993) 12197-12204
57. Ure A.M., Quevauviller Ph., Muntau H., and Griepink B. Speciation of heavy metals in soils and sediments. An account of the improvement and harmonization of extraction techniques undertaken under the auspices of the BCR of the Commission of the European Communities. Int. J. Environ. Anal. Chem. 51 (1993) 135-151
58. Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. Lond. 1 (1947) 562-581
59. van Eijck B.P., van Opheusden J., van Schaik M.M.M., and van Zoeren E. Acetic acid: microwave spectra, internal rotation and substitution structure. J. Mol. Spectrosc. 86 (1981) 465-479
60. Wagman D.D., Evans W.H., Parker V.B., Schumm R.H., Halow I., Bailey S.M., Churney K.L., and Nuttall R.L. The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units. J. Phys. Chem. Ref. Data 11 Suppl. 2 (1982)
61. Weltner W. The vibrational spectrum, associative and thermodynamic properties of acetic acid vapor. J. Am. Chem. Soc. 77 (1955) 3941-3950