Density functional theory studies on the structures and water-exchange reactions of aqueous Al(III)-oxalate complexes

Environmental Science and Technology

Volumn 45, Issue 23, 2011, Pages 10082-10090

  Jin, Xiaoyan ^a,b   Yan, Yu ^a   Shi, Wenjing ^a   Bi, Shuping ^a  

^a NANJING UNIVERSITY   (China)

^b FUYANG NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; C (PROGRAMMING LANGUAGE); CHEMICAL REACTIONS; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; ISOMERS; LIGANDS; RATE CONSTANTS;

ALUMINUM CHEMISTRY; BASIS SETS; CIS AND TRANS ISOMERS; COMPUTATIONAL LEVEL; DISSOCIATIVE PATHWAYS; ENVIRONMENTAL CHEMISTRY; EXPERIMENTAL VALUES; NMR CHEMICAL SHIFTS; ORGANIC LIGANDS; ORGANIC SYSTEMS; OXALATE COMPLEXES; SOLVENT EFFECTS; WATER EXCHANGE;

ALUMINUM;

ALUMINUM DERIVATIVE; ALUMINUM OXALATE; OXALIC ACID; UNCLASSIFIED DRUG;

ACTIVATION ENERGY; AQUEOUS SOLUTION; CHEMICAL BONDING; GEOMETRY; LIGAND; NUCLEAR MAGNETIC RESONANCE; REACTIVE BARRIER; WATER EXCHANGE;

AQUEOUS SOLUTION; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; CIS TRANS ISOMERISM; DENSITY FUNCTIONAL THEORY; WATER EXCHANGE REACTION;

EID: 84962446705     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es2022413     Document Type: Article

References (85)

1. Warby, R. A. F.; Johnson, C. E.; Driscoll, C. T. Changes in aluminum concentrations and speciation in lakes across the Northeastern U.S. following reductions in acidic deposition Environ. Sci. Technol. 2008, 42, 8668-8674
2. Jones, A. M.; Pham, A. N.; Collins, R. N.; Waite, T. D. Dissociation kinetics of Fe(III)- and Al(III)-natural organic matter complexes at pH 6.0 and 8.0 and 25 °C Geochim. Cosmochim. Acta 2009, 73, 2875-2887
3. Namiesnik, J.; Rabajczyk, A. The speciation of aluminum in environmental samples Crit. Rev. Anal. Chem. 2010, 40, 68-88
4. 17O NMR spectroscopy Geochim. Cosmochim. Acta 1997, 61, 4965-4973 (Pubitemid 127408066)
5. Casey, W. H.; Phillips, B. L.; Nordin, J. P.; Sullivan, D. J. The rates of exchange of water molecules from Al(III)-methylmalonate complexes: The effect of chelate ring size Geochim. Cosmochim. Acta 1998, 62, 2789-2797 (Pubitemid 29096547)
6. Sullivan, D. J.; Nordin, J. P.; Phillips, B. L.; Casey, W. H. The rates of water exchange in Al(III)-salicylate and Al(III)-sulfosalicylate complexes Geochim. Cosmochim. Acta 1999, 63, 1471-1480 (Pubitemid 29515086)
7. Yu, P.; Phillips, B. L.; Olmstead, M. M.; Casey, W. H. Rates of solvent exchange in aqueous aluminium(III)-maltolate complexes J. Chem. Soc., Dalton Trans. 2002, 2119-2125 (Pubitemid 35188402)
8. 3-x (aq) complexes: Ligand-directed labilization of water as an analogue for ligand-induced dissolution of oxide minerals Geochim. Cosmochim. Acta 1997, 61, 3041-3049
9. Yu, P.; Phillips, B. L.; Casey, W. H. Water exchange in fluoroaluminate complexes in aqueous solution: A variable temperature multinuclear NMR study Inorg. Chem. 2001, 40, 4750-4754 (Pubitemid 32911076)
10. 2+(aq) Inorg. Chem. 1998, 37, 4760-4763 (Pubitemid 128506020)
11. Helm, L.; Merbach, A. E. Inorganic and bioinorganic solvent exchange mechanisms Chem. Rev. 2005, 105, 1923-1959 (Pubitemid 40947946)
12. Jin, X. Y.; Qian, Z. S.; Lu, B. M.; Yang, W. J.; Bi, S. P. Density functional theory study on aqueous aluminum-fluoride complexes: Exploration of the intrinsic relationship between water-exchange rate constants and structural parameters for monomer aluminum complexes Environ. Sci. Technol. 2011, 45, 288-293
13. Qian, Z. S.; Feng, H.; Jin, X. Y.; Yang, W. J.; Wang, Y. J.; Bi, S. P. Density functional investigation of the water exchange reaction on the gibbsite surface Environ. Sci. Technol. 2009, 43, 9281-9286
14. Loring, J. S.; Casey, W. H. A correlation for establishing solvolysis rates of aqueous Al(III) complexes: A possible strategy for colloids and nanoparticles J. Colloid Interface Sci. 2002, 251, 1-9 (Pubitemid 34969245)
15. 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.; Bakken, V.; 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.; Pople, J. A. Gaussian 03 (Revision B.02); Gaussian, Inc.: Wallingford, CT, 2004.
16. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 1988, 37, 785-789
17. Becke, A. D. Density-functional thermochemistry: III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652
18. 13) in aqueous solution J. Am. Chem. Soc. 2008, 130, 14402-14403
19. Qian, Z. S.; Feng, H.; Yang, W. J.; Miao, Q.; He, L. N.; Bi, S. P. Supermolecule density functional calculations on the water exchange of aquated Al(III) species in aqueous solution Chem. Commun. 2008, 33, 3930-3932
20. 7+ in aqueous solution Geochim. Cosmochim. Acta 2009, 73, 1588-1596
21. 30) in aqueous solution Geochim. Cosmochim. Acta 2010, 74, 1230-1237
22. Yang, W. J.; Qian, Z. S.; Miao, Q.; Wang, Y. J.; Bi, S. P. Density functional theory study of the aluminium(III) hydrolysis in aqueous solution Phys. Chem. Chem. Phys. 2009, 11, 2396-2401
23. 30) in aqueous solution Geochim. Cosmochim. Acta 2010, 74, 1220-1229
24. - into Al(III) complexes in aqueous solution Dalton Trans. 2011, 40, 567-572
25. Jin, X. Y.; Yang, W. J.; Qian, Z. S.; Wang, Y. J.; Bi, S. P. DFT study on the interaction between monomeric aluminum and chloride ion in aqueous solution Dalton Trans. 2011, 5052-5058
26. 2O, a possible model for Al hydroxyfluorides in solution Magn. Reson. Chem. 2004, 42, S34-S40
27. 3+ species in aqueous solution J. Magn. Reson. 1998, 135, 203-207 (Pubitemid 128450705)
28. 7+ polycation Geochim. Cosmochim. Acta 2001, 65, 2549-2553
29. 27Al nuclear magnetic resonance shielding tensors of aquated aluminum species J. Phys. Chem. A 2009, 113, 5138-5143
30. 2O with ab initio calculations and molecular dynamics J. Phys. Chem. A 2008, 112, 4125-4140
31. Miertus, S.; Scrocco, E.; Tomasi, J. Electrostatic interaction of a solute with a continuum. A direct utilizaion of ab initio molecular potentials for the prevision of solvent effects Chem. Phys. 1981, 55, 117-129
32. Quagliano, J. V.; Schubert, L. The trans effect in complex inorganic compounds Chem. Rev. 1952, 50, 201-260
33. Appleton, T. G.; Clark, H. C.; Manzer, L. E. The trans influence: its measurement and significance Coord. Chem. Rev. 1973, 10, 335-422
34. 3+-oxalate complexes: structures and thermodynamic properties Phys. Chem. Chem. Phys. 2000, 2, 2845-2850
35. 3+ cation: A theoretical study J. Phys. Chem. A 2000, 104, 6824-6833
36. Kubicki, J. D.; Blake, G. A.; Apitz, S. E. Molecular orbital models of aqueous aluminum-acetate complexes Goechim. Cosmochim. Acta 1996, 60, 4897-4911 (Pubitemid 126383892)
37. 19F NMR spectroscopy Geochim. Cosmochim. Acta 2003, 67, 2793-2803 (Pubitemid 36965318)
38. Zhan, C. G.; Landry, D. W.; Ornstein, R. L. Reaction pathways and energy barriers for alkaline hydrolysis of carboxylic acid esters in water studied by a hybrid supermolecule-polarizable continuum approach J. Am. Chem. Soc. 2000, 122, 2621-2627 (Pubitemid 30211975)
39. Xiong, Y.; Zhan, C. G. Ab initio studies of the reaction pathways and free energy barrier for alkaline hydrolysis of formamide J. Huazhong Normal Univ. 2004, 38, 344-346
40. + species in aqueous solution Dalton Trans. 2009, 9, 1554-1558
41. Rotzinger, F. P. Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods Chem. Rev. 2005, 105, 2003-2037 (Pubitemid 40947947)
42. Wang, J. W.; Rustad, J. R.; Casey., W. H. Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces Inorg. Chem. 2007, 46, 2962-2964
43. 17O NMR study of water exchange of hexaaquaaluminium(III) Helv. Chim. Acta 1985, 68, 545-554
44. Loring, J. S.; Casey, W. H. A correlation for establishing solvolysis rates of aqueous Al(III) complexes: A possible strategy for colloids and nanoparticles J. Colloid Interface Sci. 2002, 251, 1-9 (Pubitemid 34969245)
45. Cohen, A. J.; Mori-Sanchez, P.; Yang, W. T. Insights into current limitations of density functional theory Science 2008, 321, 792-794
46. Mori-Sanchez, P.; Cohen, A. J.; Yang, W. T. Localization and delocalization errors in density functional theory and implications for band-gap prediction Phys. Rev. Lett. 2008, 100, 146401
47. Horst, W. J.; Wang, Y. X.; Eticha, D. The role of the root apoplast in aluminium-induced inhibition of root elongation and in aluminium resistance of plants: A review Ann. Bot. 2010, 106, 185-197
48. Norton, S. A.; Vesely, J. Acidification and acid rain. In Treatise on Geochemistry; Holland, H. D.; Turekian, K. K.; Elsevier Ltd., 2003; pp 367-406.
49. Henriksen, A.; Skjelkvale, B. L.; Mannio, J.; Wilander, A.; Harriman, R.; Curtis, C.; Jensen, J. P.; Fjeld, E.; Moiseenko, T. Northern European lake survey-1995. Finland, Norway, Sweden, Denmark, Russian Kola, Russian Karelia, Scotland and Wales Ambio 1998, 27, 80-91 (Pubitemid 28174173)
50. Moldan, B.; Schnoor, J. L. Czechoslovakia-examining a critically ill environment Environ. Sci. Technol. 1992, 26, 14-21
51. Schindler, D. W.; Frost, T. M.; Mills, K. H.; Chang, P. S. S.; Davies, I. J.; Findlay, L.; Malley, D. F.; Shearer, J. A.; Turner, M. A.; Garrison, P. J.; Watras, C. J.; Webster, K.; Gunn, J. M.; Brezonik, P. L.; Swenson, W. A. Comparisons between experimentally acidified and atmospherically-acidified lakes during stress and recovery Proc.-R. Soc. Edinburgh, Sect. B: Biol. 1990, 97, 193-226
52. Yang, Y.; Wang, Q. L.; Geng, M. J.; Guo, Z. H.; Zhao, Z. Q. Effect of indole-3-acetic acid on aluminum-induced efflux of malic acid from wheat (Triticum aestivum L.) Plant Soil 2011, 346, 215-230
53. Yang, J. L.; Zhu, X. F.; Peng, Y. X.; Zheng, C.; Li, G. X.; Liu, Y.; Shi, Y. Z.; Zheng, S. J. Cell wall hemicellulose contributes significantly to aluminum adsorption and root growth in Arabidopsis Plant Physiol. 2011, 155, 1885-1892
54. Wauer, G.; Teien, H. C. Risk of acute toxicity for fish during aluminum application to hardwater lakes Sci. Total Environ. 2010, 408, 4020-4025
55. Yin, L. N.; Mano, J.; Wang, S. W.; Tsuji, W.; Tanaka, K. The involvement of lipid peroxide-derived aldehydes in aluminum toxicity of tobacco roots Plant Physiol. 2010, 152, 1406-1417
56. Amenos, M.; Corrales, I.; Poschenrieder, C.; Llles, P.; Baluska, F.; Barcelo, J. Different effects of aluminum on the actin cytoskeleton and brefeldin A-sensitive vesicle recycling in root apex cells of two maize varieties differing in root elongation rate and aluminum tolerance Plant Cell Physiol. 2009, 50, 528-540
57. Cai, M. Z.; Wang, F. M.; Li, R. F.; Zhang, S. N.; Wang, N. X.; Gen, D. Response and tolerance of root border cells to aluminum toxicity in soybean seedings J. Inorg. Biochem. 2011, 105, 966-971
58. Yang, Z. B.; Eticha, D.; Rao, I. M.; Horst, W. J. Alteration of cell wall porosity is involved in osmotic stress-induced enhancement of aluminum resistance in common bean (Phaseolus vulgaris L.) J. Exp. Bot. 2010, 61, 3245-3258
59. Alleoni, L. R. F.; Cambri, M. A.; Caires, E. F.; Garbuio, F. J. Acidity and aluminum speciation as affected by surface liming in tropical no-till soils Soil Sci. Soc. Am. J. 2010, 74, 1010-1017
60. Barone, P.; Rosellini, D.; LaFayette, P.; Bouton, J.; Veronesi, F.; Parrott, W. Bacterial citrate synthase expression and soil aluminum tolerance in transgenic alfalfa Plant Cell Rep. 2008, 27, 893-901
61. White, K. N.; Ejim, A. I.; Walton, R. C.; Brown, A. P.; Jugdaohsingh, R.; Powell, J. J.; McCrohan, C. R. Avoidance of aluminum toxicity in freshwater snails involves intracellular silicon-aluminum biointeraction Environ. Sci. Technol. 2008, 42, 2189-2194 (Pubitemid 351497722)
62. Tang, Y.; Zhang, H.; Schroder, J. L.; Payton, M. E.; Zhou, D. Animal manure reduces aluminum toxicity in an acid soil Soil Sci. Soc. Am. J. 2007, 71, 1699-1707 (Pubitemid 350175201)
63. Xue, Y.; Jiang, L.; Su, N.; Wang, J. K.; Deng, P.; Ma, J. F.; Zhai, H. Q.; Wan, J. M. The genetic basic and fine-mapping of a stable quantitative-trait loci for aluminum tolerance in rice Planta 2007, 227, 255-262 (Pubitemid 350222842)
64. Porcella, D. B.; Schofield, C. L.; Depinto, J. V.; Driscoll, C. T.; Bukaveckas, P. A.; Gloss, S. P.; Young, T. C. Mitigation of acidic conditions in lakes and streams. In Acidic Precipitation, Soils, Aquatic Processes, and Lake Acidification; Norton, S. A.; Lindberg, S. E.; Page, A. L., Eds.; Spinger; New York, 1989; pp 159-186.
65. 27Al NMR chemical shifts J. Phys. Chem. A 1999, 103, 903-915 (Pubitemid 129590541)
66. 3+ in solution and on mineral surfaces J. Phys. Chem. A 2004, 108, 11580-11590 (Pubitemid 40073469)
67. Persson, P.; Karlsson, M.; Ohman, L.-O. Coordination of acetate to Al(III) in aqueous solution and at the water-aluminum hydroxide interface: A potentiometric and attenuated total reflectance FTIR study Geochim. Cosmochim. Acta 1998, 62, 3657-3668 (Pubitemid 29321898)
68. Sposito, G. The Environmental Chemistry of Aluminum, 2 nd ed.; CRC Press: Boca Raton FL, 1996.
69. Carbonaro, R. F.; Atalay, Y. B.; Di Toro, D. M. Linear free energy relationships for metal-ligand complexation: Bidentate binding to negatively-charged oxygen donor atoms Geochim. Cosmochim. Acta 2011, 75, 2499-2511
70. Yang, J. L.; Li, Y. Y.; Zhang, Y. J.; Zhang, S. S.; Wu, Y. R.; Wu, P.; Zheng, S. J. Cell wall polysaccharides are specifically involved in the exclution of aluminum from the rice root apex Plant Physiol. 2008, 146, 602-611 (Pubitemid 351230788)
71. - system Inorg. Chem. 2000, 39, 2530-2537
72. 7+(aq) complex and water: Implications for mineral surface chemistry Geochim. Cosmochim. Acta 2000, 64, 2951-2964
73. Plankey, B. J.; Patterson, H. H. Mechanism of ligand substitution in Al(III) complexes Inorg. Chem. 1989, 28, 4331-4333
74. Fuoss, R. M. Ionic association. III. The equilibrium between ion pairs and free ions J. Am. Chem. Soc. 1958, 80, 5059-5061
75. Xu, R. K.; Hu, Y. F.; Dynes, J. J.; Zhao, A. Z.; Blyth, R. I. R.; Kozak, L. M.; Huang, P. M. Coordination nature of aluminum (oxy)hydroxides formed under the influence of low molecular weight organic acids and a soil humic acid studied by X-ray absorption spectroscopy Geochim. Cosmochim. Acta 2010, 74, 6422-6435
76. Hay, M. B.; Myneni, S. C. B. X-ray absorption spectroscopy of aqueous aluminum-organic complexes J. Phys. Chem. A 2010, 114, 6138-6148
77. Jehlicka, J.; Edwards, H. G. M. Raman spectroscopy as a tool for the non-destructive identification of organic minerals in the geological record Org. Geochem. 2008, 39, 371-386
78. 27Al-nuclear magnetic resonance investigation of speciation and complexation in aqueous Al(III)-picolinate solutions Geochim. Cosmochim. Acta 2000, 64, 4115-4129 (Pubitemid 32169477)
79. Casey, W. H.; Rustad, J. R.; Spiccia, L. Minerals as molecules-Use of aqueous oxide and hydroxide clusters to understand geochemical reactions Chem.-Eur. J. 2009, 15, 4496-4515
80. Casey, W. H.; Rustad, J. R. Reaction dynamics, molecular clusters, and aqueous geochemistry Annu. Rev. Earth Planet Sci. 2007, 35, 21-46 (Pubitemid 46937891)
81. de Noronha, A. L. O.; Guimaraes, L.; Duarte, H. A. Structural and thermodynamic analysis of the first mononuclear aqueous aluminum citrate complex using DFT calculations J. Chem. Theory Comput. 2007, 3, 930-937
82. 2 surface: thermodynamic, DFT, and EXAFS interpretations J. Phys. Chem. C 2009, 113, 21679-21686
83. 2O interface-estimation of Gibbs free energies Environ. Sci. Technol. 2006, 40, 7717-7724 (Pubitemid 46012567)
84. Cornard, J. P.; Lapouge, C. Absorption spectra of caffeic acid, caffeate and their 1:1 complex with Al(III): density functional theory and time-dependent density functional theory investigations J. Phys. Chem. A 2006, 110, 7159-7166 (Pubitemid 43958696)
85. Casey, W. H. Large aqueous aluminum hydroxide molecules Chem. Rev. 2006, 106, 1-16 (Pubitemid 43159620)