메뉴 건너뛰기




Volumn 74, Issue 4, 2010, Pages 1230-1237

Density functional studies of the structural characteristics, 27Al NMR chemical shifts and water-exchange reactions of Al30O8(OH)56(H2O)2618+(Al30) in aqueous solution

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; ALUMINUM; AQUEOUS SOLUTION; DENSITY; GAS PHASE REACTION; NUCLEAR MAGNETIC RESONANCE; SIMULATION; SOLVENT; WATER EXCHANGE;

EID: 73449086660     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2009.11.024     Document Type: Article
Times cited : (13)

References (40)
  • 1
    • 0013053656 scopus 로고
    • Multinuclear studies of aluminium compounds
    • eds. J. W. Emsley, J. Feeney and L. H. Sutcliffe, Pergamon Press Inc, New York
    • Akitt J. W. (1989) Multinuclear studies of aluminium compounds. In Progress in Nuclear Magnetic Resonance Spectroscopy (eds. J. W. Emsley, J. Feeney and L. H. Sutcliffe). Pergamon Press Inc., New York.
    • (1989) Progress in Nuclear Magnetic Resonance Spectroscopy
    • Akitt, J.W.1
  • 3
    • 0035427721 scopus 로고    scopus 로고
    • 3Q MAS of three aluminum polycations: space group consistency between NMR and XRD
    • Allouche L., Huguenard C., and Taulelle F. 3Q MAS of three aluminum polycations: space group consistency between NMR and XRD. J. Phys. Chem. Solids 62 (2001) 1525-1531
    • (2001) J. Phys. Chem. Solids , vol.62 , pp. 1525-1531
    • Allouche, L.1    Huguenard, C.2    Taulelle, F.3
  • 4
  • 5
    • 50249174442 scopus 로고    scopus 로고
    • 17O NMR studies on some aqueous polyoxoions in water
    • 17O NMR studies on some aqueous polyoxoions in water. Prog. Nucl. Mag. Res. Sp. 53 (2008) 193-207
    • (2008) Prog. Nucl. Mag. Res. Sp. , vol.53 , pp. 193-207
    • Balogh, E.1    Casey, W.H.2
  • 6
    • 34548200675 scopus 로고    scopus 로고
    • 2 functional groups on a nanometer-sized aqueous cluster and bulk solution
    • 2 functional groups on a nanometer-sized aqueous cluster and bulk solution. Inorg. Chem. 46 (2007) 7087-7092
    • (2007) Inorg. Chem. , vol.46 , pp. 7087-7092
    • Balogh, E.1    Todea, A.M.2    Muller, A.3    Casey, W.H.4
  • 7
    • 0007789090 scopus 로고
    • Quantitative determination of aluminum-27 by high-resolution nuclear magnetic resonance spectrometry
    • Bertsch P.M., Barnhisel R.I., Thomas G.W., Layton W.J., and Smith S.L. Quantitative determination of aluminum-27 by high-resolution nuclear magnetic resonance spectrometry. Anal. Chem. 58 (1986) 2583-2585
    • (1986) Anal. Chem. , vol.58 , pp. 2583-2585
    • Bertsch, P.M.1    Barnhisel, R.I.2    Thomas, G.W.3    Layton, W.J.4    Smith, S.L.5
  • 9
    • 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
  • 12
    • 34250615814 scopus 로고    scopus 로고
    • Reaction dynamics, molecular clusters, and aqueous geochemistry
    • Casey W.H., and Rustad J.R. Reaction dynamics, molecular clusters, and aqueous geochemistry. Annu. Rev. Earth Planet Sci. 35 (2007) 21-46
    • (2007) Annu. Rev. Earth Planet Sci. , vol.35 , pp. 21-46
    • Casey, W.H.1    Rustad, J.R.2
  • 13
    • 65349153649 scopus 로고    scopus 로고
    • Minerals as molecules-use of aqueous oxide and hydroxide clusters to understand geochemical reactions
    • Casey W.H., Rustad J.R., and Spiccia L. Minerals as molecules-use of aqueous oxide and hydroxide clusters to understand geochemical reactions. Chem. Eur. J. 15 (2009) 4496-4515
    • (2009) Chem. Eur. J. , vol.15 , pp. 4496-4515
    • Casey, W.H.1    Rustad, J.R.2    Spiccia, L.3
  • 15
    • 0001340980 scopus 로고
    • Aging processes of alumina sol-gels: characterization of new aluminum polyoxycations by aluminum-27 NMR spectroscopy
    • Fu G., Nazar L.F., and Bain A.D. Aging processes of alumina sol-gels: characterization of new aluminum polyoxycations by aluminum-27 NMR spectroscopy. Chem. Mater. 3 (1991) 602-610
    • (1991) Chem. Mater. , vol.3 , pp. 602-610
    • Fu, G.1    Nazar, L.F.2    Bain, A.D.3
  • 16
    • 73449142030 scopus 로고    scopus 로고
    • Frisch M. J, Trucks G. W, Schlegel H. B, Scuseria G. E, Robb M. A, Cheeseman J. R, Montgomery Jr. J. A, 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
    • Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Montgomery Jr. J. A., 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. and Pople J. A., Gaussian 03, Revision D.01, Gaussian, Inc., Wallingford CT, 2004.
  • 17
    • 0000418415 scopus 로고    scopus 로고
    • Water exchange reactions and hydrolysis of hydrated titanium (III) ions. A density functional theory study
    • Hartmann M., Clark T., and van Eldik R. Water exchange reactions and hydrolysis of hydrated titanium (III) ions. A density functional theory study. J. Phys. Chem. A 103 (1999) 9899-9905
    • (1999) J. Phys. Chem. A , vol.103 , pp. 9899-9905
    • Hartmann, M.1    Clark, T.2    van Eldik, R.3
  • 20
    • 4544372724 scopus 로고    scopus 로고
    • Density functional theory study on the bridge structure in dimeric aluminum(III) water complexes
    • Miao Q., Cao Q., and Bi S.P. Density functional theory study on the bridge structure in dimeric aluminum(III) water complexes. J. Chem. Phys. 121 (2004) 4650-4656
    • (2004) J. Chem. Phys. , vol.121 , pp. 4650-4656
    • Miao, Q.1    Cao, Q.2    Bi, S.P.3
  • 24
    • 84962362304 scopus 로고    scopus 로고
    • 27Al nuclear magnetic resonance shielding tensors of aquated aluminum species
    • 27Al nuclear magnetic resonance shielding tensors of aquated aluminum species. J. Phys. Chem. A 113 (2009) 5138-5143
    • (2009) J. Phys. Chem. A , vol.113 , pp. 5138-5143
    • Qian, Z.S.1    Feng, H.2    He, L.N.3    Yang, W.J.4    Bi, S.P.5
  • 26
    • 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. (2008b) Supermolecule density functional calculations on the water exchange of aquated Al(III) species in aqueous solution. Chem. Commun. 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
  • 29
    • 0011083499 scopus 로고
    • Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
    • Reed A.E., Curtiss L.A., and Weinhold F. Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem. Rev. 88 (1988) 899-926
    • (1988) Chem. Rev. , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 31
  • 32
    • 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) 4397-4410
    • (2005) Geochim. Cosmochim. Acta , vol.69 , pp. 4397-4410
    • Rustad, J.R.1
  • 34
    • 24944563725 scopus 로고    scopus 로고
    • The static anion exchange method for generation of high purity aluminium polyoxocations and monodisperse aluminium hydroxide nanoparticles
    • Shafran K.L., Deschaume O., and Perry C.C. The static anion exchange method for generation of high purity aluminium polyoxocations and monodisperse aluminium hydroxide nanoparticles. J. Mater. Chem. 15 (2005) 3415-3423
    • (2005) J. Mater. Chem. , vol.15 , pp. 3415-3423
    • Shafran, K.L.1    Deschaume, O.2    Perry, C.C.3
  • 35
    • 21244449530 scopus 로고    scopus 로고
    • A systematic investigation of aluminum ion speciation at high temperature: Part 1. Solution studies
    • Shafran K.L., and Perry C.C. A systematic investigation of aluminum ion speciation at high temperature: Part 1. Solution studies. Dalton Trans. 12 (2005) 2098-2105
    • (2005) Dalton Trans. , vol.12 , pp. 2098-2105
    • Shafran, K.L.1    Perry, C.C.2
  • 36
    • 36248983309 scopus 로고    scopus 로고
    • Synthesis of experimental models for molecular inorganic geochemistry-a review with examples
    • Spiccia L., and Casey W.H. Synthesis of experimental models for molecular inorganic geochemistry-a review with examples. Geochim. Cosmochim. Acta 71 (2007) 5590-5604
    • (2007) Geochim. Cosmochim. Acta , vol.71 , pp. 5590-5604
    • Spiccia, L.1    Casey, W.H.2
  • 37
    • 30544450740 scopus 로고    scopus 로고
    • Modeling water exchange on an aluminum polyoxocation
    • Stack A.G., Rustad J.R., and Casey W.H. Modeling water exchange on an aluminum polyoxocation. 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
  • 40
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.