Aqueous Solutions of Metal Ions

Metallic Systems: A Quantum Chemist’s Perspective

Volumn , Issue , 2011, Pages 107-134

  Coskuner, Orkid ^a   Allison, Thomas C ^b  

^a UNIVERSITY OF TEXAS AT SAN ANTONIO   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84865662784     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1201/b10835-7     Document Type: Chapter

References (98)

1. Coskuner, O.; Jarvis, E. A. A., Coordination studies of Al-EDTA in aqueous solution, J. Phys. Chem. A 2008, 112 (12), 2628-2633.
2. Coskuner, O.; Bergeron, D. E.; Rincon, L.; Hudgens, J. W.; Gonzalez, C. A., Identification of active sites of biomolecules. 1. Methyl-alpha-mannopyranoside and Fe-III, J. Phys. Chem. A 2008, 112 (13), 2940-2947.
3. Coskuner, O.; Bergeron, D. E.; Rincon, L.; Hudgens, J. W.; Gonzalez, C. A., Identification of active sites of biomolecules. II: Saccharide and transition metal ion in aqueous solution, J. Phys. Chem. A 2009, 113 (11), 2491-2499.
4. Das, D.; Samanta, G.; Mandal, B. K.; Chowdhury, T. R.; Chanda, C. R.; Chowdhury, P. P.; Basu, G. K.; Chakraborti, D., Arsenic in groundwater in six districts of West Bengal, India, Environ. Geochem. Health 1996, 18 (1), 5-15.
5. Piamphongsant, T., Chronic environmental arsenic poisoning, Int. J. Dermatol. 1999, 38 (6), 401-410.
6. Karim, M., Arsenic in groundwater and health problems in Bangladesh, Water Res. 2000, 34 (1), 304-310.
7. Paul, B. K.; De, S., Arsenic poisoning in Bangladesh: A geographic analysis, J. Am. Water Resour. Assoc. 2000, 36 (4), 799-809.
8. Chatterjee, A.; Mukherjee, A., Hydrogeological investigation of ground water arsenic contamination in South Calcutta, Sci. Total Environ. 1999, 225 (3), 249-262.
9. Brown, K. G.; Ross, G. L., Arsenic, drinking water, and health: A position paper of the American Council on Science and Health, Regul. Toxicol. Pharm. 2002, 36 (2), 162-174.
10. Nakadaira, H.; Endoh, K.; Katagiri, M.; Yamamoto, M., Elevated mortality from lung cancer associated with arsenic exposure for a limited duration, Occup. Environ. Med. 2002, 44 (3), 291-299.
11. Wang, J. P.; Qi, L. X.; Moore, M. R.; Ng, J. C., A review of animal models for the study of arsenic carcinogenesis, Toxicol. Lett. 2002, 133 (1), 17-31.
12. Saha, J. C.; Dikshit, A. K.; Bandyopadhyay, M.; Saha, K. C., A review of arsenic poisoning and its effects on human health, Crit. Rev. Environ. Sci. Technol. 1999, 29 (3), 281-313.
13. Holme, B.; Tafto, J., Mechanism of transformation from Fe(3-x)A1(x)O(4) to porous Fe by exposure to H-2 gas, Phil. Mag. A 2000, 80 (2), 373-387.
14. Hill, H. G. M.; Nuth, J. A., The catalytic potential of cosmic dust: Implications for prebiotic chemistry in the solar nebula and other protoplanetary systems, Astrobiol. 2003, 3 (2), 291-304.
15. Matsumoto, O., Plasma catalytic reaction in ammonia synthesis in the microwave discharge, J. Phys. Iv 1998, 8 (P7), 411-420.
16. Yiokari, C. G.; Pitselis, G. E.; Polydoros, D. G.; Katsaounis, A. D.; Vayenas, C. G., High-pressure electrochemical promotion of ammonia synthesis over an industrial iron catalyst, J. Phys. Chem. A 2000, 104 (46), 10600-10602.
17. Mahapatra, H.; Kalyuzhnaya, E. S.; Yunusov, S. M.; Shur, V. B., Synergism of iron and ruthenium in ammonia synthesis catalyst at low temperature, Recent Adv. Basic App. Aspects Ind. Catal. 1998, 113, 267-270.
18. Huber, G. W.; Chheda, J. N.; Barrett, C. J.; Dumesic, J. A., Production of liquid alkanes by aqueous-phase processing of biomass-derived carbohydrates, Science 2005, 308 (5727), 1446-1450.
19. Laggoun-Defarge, F.; Mitchell, E.; Gilbert, D.; Disnar, J. R.; Comont, L.; Warner, B. G.; Buttler, A., Cut-over peatland regeneration assessment using organic matter and microbial indicators (bacteria and testate amoebae), J. Appl. Ecol. 2008, 45 (2), 716-727.
20. Wernet, P.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H.; Naslund, L. A. et al., The structure of the first coordination shell in liquid water, Science 2004, 304 (5673), 995-999.
21. Nilsson, A.; Wernet, P.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H. et al., Comment on “Energetics of hydrogen bond network: Rearrangements in liquid water”, Science 2005, 308 (5723), 793A-793A.
22. Coskuner, O., Preferred conformation of the glycosidic linkage of methyl-beta-mannose, J. Chem. Phys. 2007, 127 (1), 015101.
23. Coskuner, O.; Bergeron, D. E.; Rincon, L.; Hudgens, J. W.; Gonzalez, C. A., Glycosidic linkage conformation of methyl-alpha-mannopyranoside, J. Chem. Phys. 2008, 129 (4), 045102.
24. Geissler, P. L.; Dellago, C.; Chandler, D.; Hutter, J.; Parrinello, M., Autoionization in liquid water, Science 2001, 291 (5511), 2121-2124.
25. Mucke, M.; Braune, M.; Barth, S.; Forstel, M.; Lischke, T.; Ulrich, V.; Arion, T.; Becker, U.; Bradshaw, A.; Hergenhahn, U., A hitherto unrecognized source of low-energy electrons in water, Nat. Phys. 2010, 6 (2), 78-81.
26. Sander, M. U.; Luther, K.; Troe, J., On the photoionization mechanism of liquid water, Ber. Bunsen-Ges. Phys. Chem. Chem. Phys. 1993, 97 (8), 953-961.
27. Sukhonosov, V. Y., Geminate recombination of quasi-free electrons in liquid water, High Energy Chem. 1995, 29 (1), 5-10.
28. 2O between 20 and 40 eV, J. Electron. Spectrosc. Relat. Phenom. 1996, 79, 475-478.
29. Sato, H.; Hirata, F., Theoretical study for autoionization of liquid water: Temperature dependence of the ionic product (pK(w)), J. Phys. Chem. A 1998, 102 (15), 2603-2608.
30. Buch, V.; Milet, A.; Vacha, R.; Jungwirth, P.; Devlin, J. P., Water surface is acidic, PNAS 2007, 104 (18), 7342-7347.
31. Vacha, R.; Buch, V.; Milet, A.; Devlin, J. P.; Jungwirth, P., Response to Comment on autoionization at the surface of neat water: Is the top layer pH neutral, basic, or acidic? by J. K. Beattie, Phys. Chem. Chem. Phys., 2007, 9, DOI: 10.1039/b713702h, Phys. Chem. Chem. Phys. 2008, 10 (2), 332-333.
32. Beattie, J. K., Comment on autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? by R. Vacha, V. Buch, A. Milet, J. P. Devlin, and P. Jungwirth, Phys. Chem. Chem. Phys., 2007, 9, 4736, Phys. Chem. Chem. Phys. 2008, 10 (2), 330-331.
33. Aziz, E. F.; Ottosson, N.; Faubel, M.; Hertel, I. V.; Winter, B., Interaction between liquid water and hydroxide revealed by core-hole de-excitation, Nature 2008, 455 (7209), 89-91.
34. Mundy, C. J.; Rousseau, R.; Curioni, A.; Kathmann, S. M.; Schenter, G. K., A molecular approach to understanding complex systems: Computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms, J. Phys. Conf. Ser. 2008, 125, 012014.
35. Beattie, J. K.; Djerdjev, A. N.; Warr, G. G., The surface of neat water is basic, Farad. Discuss. 2009, 141, 31-39.
36. Agmon, N., The Grotthuss mechanism, Chem. Phys. Lett. 1995, 244 (5-6), 456-462.
37. Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M., The nature of the hydrated excess proton in water, Nature 1999, 397 (6720), 601-604.
38. Cui, Q.; Karplus, M., Is a “proton wire” concerted or stepwise? A model study of proton transfer in carbonic anhydrase, J. Phys. Chem. B 2003, 107 (4), 1071-1078.
39. Tuckerman, M. E.; Chandra, A.; Marx, D., Structure and dynamics of OH-(aq), Acc. Chem. Res. 2006, 39 (2), 151-158.
40. Morrone, J. A.; Hasllinger, K. E.; Tuckerman, M. E., Ab initio molecular dynamics simulation of the structure and proton transport dynamics of methanol-water solutions, J. Phys. Chem. B 2006, 110 (8), 3712-3720.
41. Marx, D., Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations, ChemPhyschem 2006, 7 (9), 1848-1870.
42. Han, J. H.; Liu, H. T., Ab initio simulation on Grotthuss mechanism, Proceedings of the ASME Advanced Energy Systems Division 2005, 45, 449-453.
43. Glans, P.; Nordgren, J.; Agren, H.; Cesar, A., Experimental and theoretical investigation of the soft-x-ray emission-spectrum of molecular-oxygen, J. Phys. B: At. Mol. Opt. Phys. 1993, 26 (4), 663-673.
44. Eigen, M., General introduction: Kinetics of proton transfer processes, Discuss. Farad. Soc. 1965, (39), 7-15.
45. Weideman, Eg; Zundel, G., Influence of environment on proton-transfer in symmetrical hydrogen-bonds, Z. Naturforsch., A: Phys. Sci. 1973, A 28 (2), 236-245.
46. Lindeman, R.; Zundel, G., Symmetry of hydrogen-bonds, infrared continuous absorption and proton-transfer, J. Chem. Soc., Faraday Trans. 1972, 68 (2), 979-990.
47. Pankiewicz, R.; Wojciechowski, G.; Schroeder, G.; Brzezinski, B.; Bartl, F.; Zundel, G., FT-IR study of the nature of K+, Rb+ and Cs+ cation motions in gramicidin A, J. Mol. Struct. 2001, 565, 213-217.
48. 2 single crystals, Solid State Ionics 1999, 119 (1-4), 281-288.
49. Cukierman, S., Proton mobilities in water and in different stereoisomers of covalently linked gramicidin A channels, Biophys. J. 2000, 78 (4), 1825-1834.
50. 3 orthorhombic perovskite: A quantum mechanical study, Chem. Mater. 2001, 13 (6), 2049-2055.
51. Jude, K. M.; Wright, S. K.; Tu, C.; Silverman, D. N.; Viola, R. E.; Christianson, D. W., Crystal structure of F65A/Y131C-methylimidazole carbonic anhydrase V reveals architectural features of an engineered proton shuttle, Biochemistry 2002, 41 (8), 2485-2491.
52. Laasonen, K.; Sprik, M.; Parrinello, M.; Car, R., Ab initio liquid water, J. Chem. Phys. 1993, 99 (11), 9080-9089.
53. Selloni, A.; Car, R.; Parrinello, M.; Carnevali, P., Electron pairing in dilute liquid-metal metal halide solutions, J. Phys. Chem. 1987, 91 (19), 4947-4949.
54. Fois, E. S.; Selloni, A.; Parrinello, M.; Car, R., Bipolarons in metal metal halide solutions, J. Phys. Chem. 1988, 92 (11), 3268-3273.
55. Selloni, A.; Fois, E. S.; Parrinello, M.; Car, R., Simulation of electrons in molten-salts, Phys. Scr. 1989, T25, 261-267.
56. Sorella, S.; Baroni, S.; Car, R.; Parrinello, M., A novel technique for the simulation of interacting fermion systems, Europhys. Lett. 1989, 8 (7), 663-668.
57. Galli, G.; Martin, R. M.; Car, R.; Parrinello, M., Carbon-The nature of the liquid-state, Phys. Rev. Lett. 1989, 63 (9), 988-991.
58. Buda, F.; Chiarotti, G. L.; Stich, I.; Car, R.; Parrinello, M., Ab initio molecular-dynamics of liquid and amorphous-semiconductors, J. Non-Cryst. Solids 1989, 114, 7-12.
59. Car, R.; Parrinello, M., Unified approach for molecular-dynamics and density-functional theory, Phys. Rev. Lett. 1985, 55 (22), 2471-2474.
60. Marx, D.; Sprik, M.; Parrinello, M., Ab initio molecular dynamics of ion solvation. The case of Be2+ in water, Chem. Phys. Lett. 1997, 273 (5-6), 360-366.
61. Marx, D.; Fois, E. S.; Parrinello, M., Static and dynamic density functional investigation of hydrated beryllium dications, Int. J. Quant. Chem. 1996, 57 (4), 655-662.
62. Silvestrelli, P. L.; Bernasconi, M.; Parrinello, M., Ab initio infrared spectrum of liquid water, Chem. Phys. Lett. 1997, 277 (5-6), 478-482.
63. Bernasconi, M.; Silvestrelli, P. L.; Parrinello, M., Ab initio infrared absorption study of the hydrogen-bond symmetrization in ice, Phys. Rev. Lett. 1998, 81 (6), 1235-1238.
64. Resta, R., Electrical polarization and orbital magnetization: The modern theories, J. Phys. Condens. Matter 2010, 22, 123201-123219.
65. Coskuner, O.; Jarvis, E. A. A.; Allison, T. C., Water dissociation in the presence of metal ions, Angew. Chem.-Int. Ed. 2007, 46 (41), 7853-7855.
66. Coskuner, O.; Allison, T. C., Dynamic and structural properties of aqueous arsenic solutions, ChemPhyschem 2009, 10 (8), 1187-1189.
67. Kiss, T., Interaction of aluminum with biomolecules-Any relevance to Alzheimers disease, Arch. Gerontol. Geriatr. 1995, 21 (1), 99-112.
68. Hu, Y. F.; Xu, R. K.; Dynes, J. J.; Blyth, R. I. R.; Yu, G.; Kozak, L. M.; Huang, P. M., Coordination nature of aluminum (oxy)hydroxides formed under the influence of tannic acid studied by X-ray absorption spectroscopy, Geochim. Cosmochim. Acta 2008, 72 (8), 1959-1969.
69. Miu, A. C.; Benga, O., Aluminum and Alzheimer’s disease: A new look, J. Alzheimers Dis. 2006, 10 (2-3), 179-201.
70. Newman, P. E., Could diet be one of the causal factors of Alzheimers disease, Med. Hypotheses 1992, 39 (2), 123-126.
71. Ares, J., Identification of hydrolysis products of aluminum in natural-waters. 2. Alspec, a computerized procedure for quantifying equilibria with inorganic and organic-ligands, Anal. Chim. Acta 1986, 187, 195-211.
72. 3+ Hydrolysis equilibria-Cooperativity in Al3+ hydrolysis reactions, J. Inorg. Biochem. 1991, 44 (2), 141-147.
73. Lubin, M. I.; Bylaska, E. J.; Weare, J. H., Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters, 2000 International Conference on Modeling and Simulation of Microsystems, Technical Proceedings 2000, 91-94.
74. 2O in the presence of sulfate by electrospray ionization time-of-flight mass spectrometry and computational methods, Phys. Chem. Chem. Phys. 2007, 9 (3), 377-388.
75. 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 (14), 2396-2401.
76. 2+ ion, Science 2005, 308 (5727), 1450-1453.
77. Car, R.; Parrinello, M., The unified approach to density functional and moleculardynamics in real space, Solid State Commun. 1987, 62 (6), 403-405.
78. Car, R.; Parrinello, M.; Payne, M., Error cancellation in the molecular-dynamics method for total energy calculations-Comment, J. Phys. Condens. Matter 1991, 3 (47), 9539-9543.
79. Chandler, D.; Lee, J. Y.; Dellago, C., Transition path sampling: Rearrangement of the cage water hexamer, Abs. Pap. Am. Chem. Soc. 1999, 218, U360-U360.
80. Bolhuis, P. G.; Dellago, C.; Geissler, P. L.; Chandler, D., Transition path sampling: throwing ropes over mountains in the dark, J. Phys. Condens. Matter 2000, 12 (8A), A147-A152.
81. Geissler, P. L.; Chandler, D., Importance sampling and theory of nonequilibrium solvation dynamics in water, J. Chem. Phys. 2000, 113 (21), 9759-9765.
82. Chandler, D.; Dellago, C.; Geissler, P., Transition path sampling and the pathways to auto ionization of a water molecule in liquid water, Abs. Pap. Am. Chem. Soc. 2001, 222, U204-U204.
83. Bolhuis, P. G.; Chandler, D., Transition path sampling of cavitation between molecular scale solvophobic surfaces, J. Chem. Phys. 2000, 113 (18), 8154-8160.
84. Marti, J.; Csajka, F. S.; Chandler, D., Stochastic transition pathways in the aqueous sodium chloride dissociation process, Chem. Phys. Lett. 2000, 328 (1-2), 169-176.
85. Bolhuis, P. G.; Dellago, C.; Chandler, D., Reaction coordinates of biomolecular isomerization, PNAS 2000, 97 (11), 5877-5882.
86. Geissler, P. L.; Dellago, C.; Chandler, D., Kinetic pathways of ion pair dissociation in water, J. Phys. Chem. B 1999, 103 (18), 3706-3710.
87. Dellago, C.; Bolhuis, P. G.; Csajka, F. S.; Chandler, D., Transition path sampling and the calculation of rate constants, J. Chem. Phys. 1998, 108 (5), 1964-1977.
88. Dellago, C.; Bolhuis, P. G.; Chandler, D., Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements, J. Chem. Phys. 1998, 108 (22), 9236-9245.
89. Coskuner, O.; Deiters, U. K., Hydrophobic interactions of xenon by Monte Carlo simulations, Z. Phys. Chem. 2007, 221 (6), 785-799.
90. Coskuner, O.; Deiters, U. K., Hydrophobic interactions by Monte Carlo simulations, Z. Phys. Chem.-Int. J. Res. Phys. Chem. Chem. Phys. 2006, 220 (3), 349-369.
91. + species in aqueous solution, Dalton Trans. 2009, 1554-1558.
92. Arcon, I.; van Elteren, J. T.; Glass, H. J.; Kodre, A.; Slejkovec, Z., EXAFS and XANES study of Arsenic in contaminated soil, X-ray Spectrom. 2005, 34, 435-438.
93. Ramírez-Solís, A.; Mukopadhyay, R.; Rosen, B. P.; Stemmler, T. L., Experimental and theoretical characterization of arsenite in water: Insights into the coordination environment of As-O, Inorg. Chem. 2004, 43, 2954-2959.
94. Guo, X.; Du, Y.; Chen, F.; Park, H.-S.; Xie, Y., Mechanism of removal of arsenic by bead cellulose loaded with iron oxyhydroxide (β-FeOOH): EXAFS study, J. Colloid Interface Sci. 2007, 314, 427-433.
95. Pokrovski, G. S.; Bény, J. M.; Zotov, A. V., Solubility and Raman spectroscopic study of As(III) speciation in organic compound-water solutions. A hydration approach for aqueous arsenic in complex solutions, J. Solut. Chem. 1999, 28, 1307-1327.
96. Hseu, Y.-C.; Yang, H.-L., The effects of humic acid-arsenate complexes on human red blood cells, Environ. Res. 2002, 89, 131-137.
97. Tongesayi, T.; Smart, R. B., Arsenic speciation: Reduction of Arsenic(V) to Arsenic(III) by fulvic acid, Environ. Chem. 2006, 3, 137-141.
98. 2+ ion, Science 1995, 308, 1450-1453.