메뉴 건너뛰기




Volumn 73, Issue 6, 2009, Pages 1588-1596

Theoretical exploration of the water exchange mechanism of the polyoxocation GaO4Al12(OH)24(H2O)127+ in aqueous solution

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; REACTION KINETICS; THEORETICAL STUDY; WATER EXCHANGE;

EID: 84962408739     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2008.12.017     Document Type: Article
Times cited : (18)

References (57)
  • 2
    • 0001630109 scopus 로고
    • Statistical thermodynamic consideration of solvent effects on conformational stability. The supermolecule-continuum model
    • Beveridge D.L., and Schnuelle G.W. Statistical thermodynamic consideration of solvent effects on conformational stability. The supermolecule-continuum model. J. Phys. Chem. 78 (1974) 2064-2069
    • (1974) J. Phys. Chem. , vol.78 , pp. 2064-2069
    • Beveridge, D.L.1    Schnuelle, G.W.2
  • 5
    • 31544434270 scopus 로고    scopus 로고
    • Large aqueous aluminum hydroxide molecules
    • Casey W.H. Large aqueous aluminum hydroxide molecules. Chem. Rev. 106 (2006) 1-16
    • (2006) Chem. Rev. , vol.106 , pp. 1-16
    • Casey, W.H.1
  • 9
    • 17844384593 scopus 로고    scopus 로고
    • Theoretical and Al CPMAS NMR investigation of aluminum coordination changes during aluminosilicate dissolution
    • Croscemti L.J., Brantley S.L., Mueller K.T., Tsomaia N., and Kubicki J.D. Theoretical and Al CPMAS NMR investigation of aluminum coordination changes during aluminosilicate dissolution. Geochim. Cosmochim. Acta 69 (2005) 2205-2220
    • (2005) Geochim. Cosmochim. Acta , vol.69 , pp. 2205-2220
    • Croscemti, L.J.1    Brantley, S.L.2    Mueller, K.T.3    Tsomaia, N.4    Kubicki, J.D.5
  • 10
    • 47049129208 scopus 로고    scopus 로고
    • Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers
    • Dahlke E.E., Olson R.M., Leverentz H.R., and Truhlar D.G. Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers. J. Phys. Chem. A 112 (2008) 3976-3984
    • (2008) J. Phys. Chem. A , vol.112 , pp. 3976-3984
    • Dahlke, E.E.1    Olson, R.M.2    Leverentz, H.R.3    Truhlar, D.G.4
  • 11
    • 0030221266 scopus 로고    scopus 로고
    • Surface-catalyzed chromium(VI) reduction: Reactivity comparisons of different organic reductants and different oxide surfaces
    • Deng B., and Stone A.T. Surface-catalyzed chromium(VI) reduction: Reactivity comparisons of different organic reductants and different oxide surfaces. Environ. Sci. Technol. 30 (1996) 2484-2494
    • (1996) Environ. Sci. Technol. , vol.30 , pp. 2484-2494
    • Deng, B.1    Stone, A.T.2
  • 12
    • 0037994102 scopus 로고    scopus 로고
    • Molecular orbital and DFT studies on water exchange mechanisms of metal ions
    • Erras-Hanauer H., Clark T., and van Eldik R. Molecular orbital and DFT studies on water exchange mechanisms of metal ions. Coord. Chem. Rev. 238-239 (2003) 233-253
    • (2003) Coord. Chem. Rev. , vol.238-239 , pp. 233-253
    • Erras-Hanauer, H.1    Clark, T.2    van Eldik, R.3
  • 15
    • 84962461739 scopus 로고    scopus 로고
    • 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, 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, Jo
    • 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., 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.and Pople J. A. Gaussian 03, Revision B.04; Gaussian, Inc., Pittsburgh PA, 2003.
  • 17
    • 0346726109 scopus 로고    scopus 로고
    • How enzymes work: analysis by modern rate theory and computer simulations
    • Garcia-Viloca M., Gao J., Karplus M., and Truhlar D.G. How enzymes work: analysis by modern rate theory and computer simulations. Science 303 (2004) 186-194
    • (2004) Science , vol.303 , pp. 186-194
    • Garcia-Viloca, M.1    Gao, J.2    Karplus, M.3    Truhlar, D.G.4
  • 18
    • 36549095692 scopus 로고
    • An improved algorithm for reaction path following
    • Gonzalez C., and Schlegel H.B. An improved algorithm for reaction path following. J. Chem. Phys. 90 (1989) 2154-2161
    • (1989) J. Chem. Phys. , vol.90 , pp. 2154-2161
    • Gonzalez, C.1    Schlegel, H.B.2
  • 19
    • 33750614386 scopus 로고
    • Reaction path following in mass-weighted internal coordinates
    • Gonzalez C., and Schlegel H.B. Reaction path following in mass-weighted internal coordinates. J. Phys. Chem. 94 (1990) 5523-5527
    • (1990) J. Phys. Chem. , vol.94 , pp. 5523-5527
    • Gonzalez, C.1    Schlegel, H.B.2
  • 20
    • 0033535010 scopus 로고    scopus 로고
    • The catalytic effect of water in basic hydrolysis of methyl acetate: a theoretical study
    • Haffner F., Hu C.-H., Brinck T., and Norin T. The catalytic effect of water in basic hydrolysis of methyl acetate: a theoretical study. J. Mol. Struct. (THEOCHEM) 459 (1999) 85-93
    • (1999) J. Mol. Struct. (THEOCHEM) , vol.459 , pp. 85-93
    • Haffner, F.1    Hu, C.-H.2    Brinck, T.3    Norin, T.4
  • 21
    • 33847720359 scopus 로고    scopus 로고
    • Searching for stable, five-coordinate aquated Al(III) species. Water exchange mechanism and effect of pH
    • Hanauer H., Puchta R., Clark T., and van Eldik R. Searching for stable, five-coordinate aquated Al(III) species. Water exchange mechanism and effect of pH. Inorg. Chem. 46 (2007) 1112-1122
    • (2007) Inorg. Chem. , vol.46 , pp. 1112-1122
    • Hanauer, H.1    Puchta, R.2    Clark, T.3    van Eldik, R.4
  • 22
    • 0030054160 scopus 로고    scopus 로고
    • Specific adsorption of nitroaromatic explosives and pesticides to clay minerals
    • Hederlein S.B., Weissmahr K.W., and Schwarzenbach R.P. Specific adsorption of nitroaromatic explosives and pesticides to clay minerals. Environ. Sci. Technol. 30 (1996) 612-622
    • (1996) Environ. Sci. Technol. , vol.30 , pp. 612-622
    • Hederlein, S.B.1    Weissmahr, K.W.2    Schwarzenbach, R.P.3
  • 23
    • 0033408146 scopus 로고    scopus 로고
    • Water exchange on metal ions: experiments and simulations
    • Helm L., and Merbach A.E. Water exchange on metal ions: experiments and simulations. Coord. Chem. Rev. 187 (1999) 151-181
    • (1999) Coord. Chem. Rev. , vol.187 , pp. 151-181
    • Helm, L.1    Merbach, A.E.2
  • 25
    • 0035937547 scopus 로고    scopus 로고
    • Variation of crystal dissolution rate based on a dissolution stepwave model
    • Lasaga A.C., and Luttge A. Variation of crystal dissolution rate based on a dissolution stepwave model. Science 291 (2001) 2400-2404
    • (2001) Science , vol.291 , pp. 2400-2404
    • Lasaga, A.C.1    Luttge, A.2
  • 28
    • 84962432699 scopus 로고
    • Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes
    • Miertus E., and Tomasi J. Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes. Chem. Phys. 65 (1982) 239-245
    • (1982) Chem. Phys. , vol.65 , pp. 239-245
    • Miertus, E.1    Tomasi, J.2
  • 29
    • 84946893847 scopus 로고
    • Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
    • Miertus S., Scrocco E., and Tomasi J. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 55 (1981) 117-129
    • (1981) Chem. Phys. , vol.55 , pp. 117-129
    • Miertus, S.1    Scrocco, E.2    Tomasi, J.3
  • 30
    • 0000634021 scopus 로고    scopus 로고
    • Metal substitution in Keggin-type tridecameric aluminum-oxo-hydroxy clusters
    • Parker Jr. W.O., Millini R., and Kiricsi I. Metal substitution in Keggin-type tridecameric aluminum-oxo-hydroxy clusters. Inorg. Chem. 36 (1997) 571-575
    • (1997) Inorg. Chem. , vol.36 , pp. 571-575
    • Parker Jr., W.O.1    Millini, R.2    Kiricsi, I.3
  • 32
    • 0034704743 scopus 로고    scopus 로고
    • Bonding and reactivity at oxide mineral surfaces from model aqueous complexes
    • Phillips B.L., Casey W.H., and Karlsson M. Bonding and reactivity at oxide mineral surfaces from model aqueous complexes. Nature 404 (2000) 379-382
    • (2000) Nature , vol.404 , pp. 379-382
    • Phillips, B.L.1    Casey, W.H.2    Karlsson, M.3
  • 34
    • 84961982801 scopus 로고    scopus 로고
    • The cluster-continuum model for the calculation of the salvation free energy of ionic
    • Pliego Jr. J.R., and Riveros J.M. The cluster-continuum model for the calculation of the salvation free energy of ionic. J. Phys. Chem. A 105 (2001) 7241-7247
    • (2001) J. Phys. Chem. A , vol.105 , pp. 7241-7247
    • Pliego Jr., J.R.1    Riveros, J.M.2
  • 35
    • 84962439257 scopus 로고    scopus 로고
    • Basic hydrolysis of formamide in aqueous solution: a reliable theoretical calculation of the activation free energy using the cluster-continuum model
    • Pliego Jr. J.R. Basic hydrolysis of formamide in aqueous solution: a reliable theoretical calculation of the activation free energy using the cluster-continuum model. Chem. Phys. 306 (2004) 273-280
    • (2004) Chem. Phys. , vol.306 , pp. 273-280
    • Pliego Jr., J.R.1
  • 37
    • 33748613208 scopus 로고    scopus 로고
    • Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions
    • Pu J., Gao J., and Truhlar D.G. Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions. Chem. Rev. 106 (2006) 3140-4169
    • (2006) Chem. Rev. , vol.106 , pp. 3140-4169
    • Pu, J.1    Gao, J.2    Truhlar, D.G.3
  • 38
    • 84961980334 scopus 로고    scopus 로고
    • Supermolecule density functional calculations on the water exchange of aquated Al(III) species in aqueous solution
    • Qian Z.S., Feng H., Yang W.J., Miao Q., He L.N., and Bi S.P. Supermolecule density functional calculations on the water exchange of aquated Al(III) species in aqueous solution. Chem. Commun. (2008) 3930-3932
    • (2008) Chem. Commun. , pp. 3930-3932
    • Qian, Z.S.1    Feng, H.2    Yang, W.J.3    Miao, Q.4    He, L.N.5    Bi, S.P.6
  • 40
    • 84962427468 scopus 로고    scopus 로고
    • Theoretical investigation on the dimerization of the deprotonated aquo ion of Al(III) in water
    • Qian Z. S., Feng H., Zhang Z. J., Yang W. J., Jing J., Miao Q., He L. N. and Bi S. P. (2009) Theoretical investigation on the dimerization of the deprotonated aquo ion of Al(III) in water. Dalton Trans. 521-529.
    • (2009) Dalton Trans , pp. 521-529
    • Qian, Z.S.1    Feng, H.2    Zhang, Z.J.3    Yang, W.J.4    Jing, J.5    Miao, Q.6    He, L.N.7    Bi, S.P.8
  • 42
    • 0000480119 scopus 로고
    • Interactions between soil minerals and microorganisms
    • Robert M., and Chenu C. Interactions between soil minerals and microorganisms. Soil Biochem 7 (1992) 307-404
    • (1992) Soil Biochem , vol.7 , pp. 307-404
    • Robert, M.1    Chenu, C.2
  • 43
    • 0000795764 scopus 로고    scopus 로고
    • Steric course and mechanism of the water exchange of the ruthenium(III) aqua pentaammine ion
    • Rotzinger F.P. Steric course and mechanism of the water exchange of the ruthenium(III) aqua pentaammine ion. J. Phys. Chem. A 103 (1999) 9345-9348
    • (1999) J. Phys. Chem. A , vol.103 , pp. 9345-9348
    • Rotzinger, F.P.1
  • 44
    • 84961978412 scopus 로고    scopus 로고
    • Water-exchange reaction of the hexaaqua ions of Vanadium(II), Manganese(II), and Iron(II) revisted: a discussion of models with the solvent treated as a dielectric continuum
    • Rotzinger F.P. Water-exchange reaction of the hexaaqua ions of Vanadium(II), Manganese(II), and Iron(II) revisted: a discussion of models with the solvent treated as a dielectric continuum. Helv. Chim. Acta 83 (2000) 3006-3020
    • (2000) Helv. Chim. Acta , vol.83 , pp. 3006-3020
    • Rotzinger, F.P.1
  • 45
    • 21944439368 scopus 로고    scopus 로고
    • Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods
    • Rotzinger F.P. Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods. Chem. Rev. 105 (2005) 2003-2037
    • (2005) Chem. Rev. , vol.105 , pp. 2003-2037
    • Rotzinger, F.P.1
  • 46
    • 13444257506 scopus 로고    scopus 로고
    • Performance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions
    • Rotzinger F.P. Performance of molecular orbital methods and density functional theory in the computation of geometries and energies of metal aqua ions. J. Phys. Chem. B 109 (2005) 1510-1527
    • (2005) J. Phys. Chem. B , vol.109 , pp. 1510-1527
    • Rotzinger, F.P.1
  • 48
    • 26444539845 scopus 로고    scopus 로고
    • Molecular dynamics simulation of the titration of polyoxocations in aqueous solution
    • Rustad J.R. Molecular dynamics simulation of the titration of polyoxocations in aqueous solution. Geochim. Cosmochim. Acta 69 (2005) 4297-4410
    • (2005) Geochim. Cosmochim. Acta , vol.69 , pp. 4297-4410
    • Rustad, J.R.1
  • 49
    • 30544450740 scopus 로고    scopus 로고
    • Modeling water exchange on an aluminum polycation
    • Stack A.G., Rustad J.R., and Casey W.H. Modeling water exchange on an aluminum polycation. J. Phys. Chem. B 109 (2005) 23771-23775
    • (2005) J. Phys. Chem. B , vol.109 , pp. 23771-23775
    • Stack, A.G.1    Rustad, J.R.2    Casey, W.H.3
  • 51
    • 53549117749 scopus 로고    scopus 로고
    • (6-x)-. Angew. Chem. Int. Ed. DOI: 10.1002/anie.200801125.
    • (6-x)-. Angew. Chem. Int. Ed. DOI: 10.1002/anie.200801125.
  • 52
    • 34247893680 scopus 로고    scopus 로고
    • Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces
    • Wang J.W., Rustad J.R., and Casey W.H. Calculation of water-exchange rates on aqueous polynuclear clusters and at oxide-water interfaces. Inorg. Chem. 46 (2007) 2962-2964
    • (2007) Inorg. Chem. , vol.46 , pp. 2962-2964
    • Wang, J.W.1    Rustad, J.R.2    Casey, W.H.3
  • 53
    • 33846058830 scopus 로고    scopus 로고
    • Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides
    • Xiong Y., and Zhan C.G. Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides. J. Phys. Chem. A 110 (2006) 12644-12652
    • (2006) J. Phys. Chem. A , vol.110 , pp. 12644-12652
    • Xiong, Y.1    Zhan, C.G.2
  • 54
    • 42049084858 scopus 로고    scopus 로고
    • Linked reactivity at mineral-water interfaces through bulk crystal conduction
    • Yanina S.V., and Rosso K.M. Linked reactivity at mineral-water interfaces through bulk crystal conduction. Science 320 (2008) 218-222
    • (2008) Science , vol.320 , pp. 218-222
    • Yanina, S.V.1    Rosso, K.M.2
  • 55
    • 0034701314 scopus 로고    scopus 로고
    • Reaction pathways and energy barriers for alkaline hydrolysis of carboxylic acid esters in water studies by a hybrid supermolecule-polarizable continuum approach
    • Zhan C.G., Landry D.W., and Ornstein R.L. Reaction pathways and energy barriers for alkaline hydrolysis of carboxylic acid esters in water studies by a hybrid supermolecule-polarizable continuum approach. J. Am. Chem. Soc. 122 (2000) 2621-2627
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 2621-2627
    • Zhan, C.G.1    Landry, D.W.2    Ornstein, R.L.3
  • 56
    • 34249318721 scopus 로고    scopus 로고
    • Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate
    • Zhang L.D., Xie D.Q., Xu D.G., and Guo H. Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate. Chem. Commun. (2007) 1638-1640
    • (2007) Chem. Commun. , pp. 1638-1640
    • Zhang, L.D.1    Xie, D.Q.2    Xu, D.G.3    Guo, H.4
  • 57
    • 15544366274 scopus 로고    scopus 로고
    • Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
    • Zhao Y., Gonzalez-Garcia N., and Truhlar D.G. Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. J. Phys. Chem. A 109 (2005) 2012-2018
    • (2005) J. Phys. Chem. A , vol.109 , pp. 2012-2018
    • Zhao, Y.1    Gonzalez-Garcia, N.2    Truhlar, D.G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.