Theoretical studies on the complexation of uranyl with typical carboxylate and amidoximate ligands

Science China Chemistry

Volumn 56, Issue 11, 2013, Pages 1525-1532

  Xu, Chaofei ^a   Su, Jing ^b,c   Xu, Xiang ^a,d   Li, Jun ^a  

^a TSINGHUA UNIVERSITY   (China)

^b SHANGHAI INSTITUTE OF APPLIED PHYSICS   (China)

^c INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^d QINGDAO AGRICULTURAL UNIVERSITY   (China)

Author keywords

amidoximate; carboxylate; complexation; density functional theory; seawater; thermodynamics; uranyl

Indexed keywords

AMIDOXIMATE; BINDING INTERACTION; CARBOXYLATE; COMPLEXATION REACTION; KINETIC PROPERTIES; RELATIVISTIC DENSITY FUNCTIONAL THEORY; URANIUM EXTRACTION; URANYL;

BINDING ENERGY; CARBON DIOXIDE; CARBOXYLATION; CHEMICAL BONDS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; REACTION KINETICS; SEAWATER; SOLUTIONS; THERMODYNAMICS; URANIUM; URANIUM ALLOYS; URANIUM COMPOUNDS; VOLATILE FATTY ACIDS;

LIGANDS;

EID: 84889259330     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-013-4994-6     Document Type: Article

References (55)

1. Davies RV, Kennedy J, McIlroy RW, Spence R, Hill KM. Extraction of uranium from sea water. Nature, 1964, 203: 1110-1115
2. OECD. Uranium 2009: Resources, Production and Demand. OECD NEA Publication 6891. 2010, 456
3. Sodaye H, Nisan S, Poletiko C, Prabhakar S, Tewari PK. Extraction of uranium from the concentrated brine rejected by integrated. Desalination, 2009, (235): 9-32
4. Kim J, Tsouris C, Mayes RT, Oyola Y, Saito T, Janke CJ, Dai S, Schneider E, Sachde D. Recovery of uranium from seawater: A review of current status and future research needs. Separ Sci Technol, 2013, 48: 367-387
5. Shimizu T, Tamada M. Practical scale system for uranium recovery from seawater using braid type adsorbent. Proceed Civil Engin Ocean, 2004, 20: 617-622
6. Tamada M, Seko N, Kasai N, Shimizu T. Cost estimation of uranium recovery from seawater with system of braid type adsorbent. Transact Atomic Energy Soc Japan, 2006, 5: 358-363
7. Wazne M, Meng X, Korfiatis GP, Christodoulatos C. Carbonate effects on hexavalent uranium removal from water by nanocrystalline titanium dioxide. J Hazar Mater, 2006, 136: 47-52
8. Muzzarelli RAA. Potential of chitin/chitosan-bearing materials for uranium recovery: An interdisciplinary review. Carbohyd Polym, 2011, 84: 54-63
9. Manos MJ, Kanatzidis MG. Layered metal sulfides capture uranium from seawater. J Am Chem Soc, 2012, 134: 16441-16446
10. Acharya C, Chandwadkar P, Joseph D, Apte SK. Uranium (VI) recovery from saline environment by a marine unicellular cyanobacterium, Synechococcus elongates. Radioanal Nucl Chem, 2013, 295: 845-850
11. Das S, Pandey AK, Athawale AA, Subramanian M, Seshagiri TK, Khanna PK, Manchanda VK. Silver nanoparticles embedded polymer sorbent for preconcentration of uraniumfrom bio-aggressive aqueous media. J Hazard Mater 2011, 186: 2051-2059
12. 2 in adsorbing lowconcentrations of uranyltricarbonate from water. Nanoscale, 2012, 4: 2423-2430
13. Vukovic S, Watson L A, Kang SO, Custelcean R, Hay BP. How amidoximate binds the uranyl cation. Inorg Chem, 2012, 51: 3855-3859
14. Tian G, Teat SJ, Zhang Z, Rao L. Sequestering uranium from seawater: Binding strength and modes of uranyl complexes with glutarimidedioxime. Dalton Trans, 2012, 41: 11579-11586
15. Chi FT, Li P, Xiong J, Hu S, Gao T, Xia XL, Wang XL. Density functional study of uranyl(VI) amidoxime complexes. Chin Phys B, 2012, 21: 093102
16. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ. Gaussian 09, Revision B.01. Gaussian, Inc., Wallingford CT, 2010
17. Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A, 1988, 38: 3098-3100
18. Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B, 1988, 37: 785-789
19. Dolg M. Energy-consistent Pseudopotentials of the Stuttgart/Cologne Group. http://www.tc.uni-koeln.de/PP/clickpse.en.html. 2013-05-01
20. Cao X, Dolg M, Stoll H. Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials. J Chem Phys, 2003, 118: 487-496
21. Cao X, Dolg M. Segmented contraction scheme for small-core actinide pseudopotential basis sets. J Molec Struct (THEOCHEM), 2004, 673: 203-209
22. Dunning TH. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J Chem Phys, 1989, 90: 1007-1023
23. Klamt A, Schüürmann G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J Chem Soc, Perkin Trans, 1993, 2: 799-805
24. Pye CC, Ziegler T. An implementation of the conductorlike screening model (COSMO) of solvation within the Amsterdam density functional (ADF) package. Theor Chem Acc, 1999, 101: 396-408
25. Weinhold F, Landis CR. Valency and Bonding. A Natural Bond Orbital Donor-Acceptor Perspective. Cambridge University Press, 2005
26. Glendening ED, Badenhoop JK, Reed AE, Carpenter JE, Bohmann JA, Morales CM, Weinhold F. NBO 5.G. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2004; http://www.chem.wisc.edu/nbo5. 2013-05-01
27. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865-3868
28. See http://www.scm.com for ADF 2010.02, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
29. Guerra CF, Snijders JG, te Velde G, Baerends EJ. Towards an order-N DFT method. Theor Chem Acc, 1998, 99: 391-403
30. Velde GT, Bickelhaupt FM, Baerends EJ, Guerra CF, van Gisbergen SJA, Snijders JG, Ziegler T. Chemistry with ADF. J Comput Chem, 2001, 22: 931-967
31. van Lenthe E, Baerends EJ. Optimized Slater-type basis sets for the elements 1-118. J Comput Chem, 2003, 24: 1142-1156
32. van lenthe E, Baerends EJ, Snijders JG. Relativistic regular two-component Hamiltonians. J Chem Phys, 1993, 99: 4597-4610
33. Neuefeind J, Soderholm L, Skanthakumar S. Experimental electron densities of aqueous uranyl(VI) solutions. J Phys Chem A, 2004, 108, 2733s
34. Ikeda-Ohno A, Hennig C, Tsushima S, Scheinost A C, Bernhard G, Yaita T. Speciation and structural study of U(IV) and -(VI) in perchloric and nitric acid solutions. Inorg Chem, 2009, 48: 7201-7210
35. Vallet V, Wahlgren U, Schimmelpfennig B, Moll H, Szabo Z, Grenthe I. Solvent effects on uranium (VI) fluoride and hydroxide complexes studied by EXAFS and quantum chemistry. Inorg Chem, 2001, 40: 3516-3525
36. Su J, Zhang K, Schwarz WHE, Li J. Uranyl-glycine-water complexes in solution: Comprehensive computational modeling of coordination geometries, stabilization energies, and luminescence properties. Inorg Chem, 2011, 50: 2082-2093
37. Ray RS, Krüger S, Rösch N. Uranyl monocarboxylates of aromatic acids: A density functional model study of uranyl-humate complexation. Dalton Trans, 2009: 3590-3589
38. Denning RG. Electronic structure and bonding in actinyl ions. Struct. Bonding (Berlin), 1992, 79: 215-276
39. Denning RG. Electronic structure and bonding in actinyl ions and their analogs. J Phys Chem A, 2007, 111: 4125-4143
40. 2 in an argon matrix. J Chem Theory Comput, 2011,7: 3293-3303
41. Schlosser F, Krüger S, Rösch N. A density functional study of uranyl monocarboxylates. Inorg Chem, 2006, 45: 1480-1490
42. Shamov GA, Schreckenbach G. Density functional studies of actinylaquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method. J Phys Chem A, 2005, 109: 10961-10974
43. Sundararajan M, Sinha V, Bandyopadhyay T, Ghosh SK. Can functionalized cucurbituril bind actinylcations efficiently? A density functional theory based investigation. J Phys Chem A, 2012, 116: 4388-4395
44. Denecke MA, Reich T, Bubner M, Pompe S, Heise KH, Nitsche H, Allen PG, Bucher JJ, Edelstein NM, Shuh DK. Determination of structural parameters of uranyl ions complexed with organic acids using EXAFS. J Alloys Compd, 1998: 271-273: 123-127
45. Denecke MA, Pompe S, Reich T, Moll H, Bubner M, Heise KH, Nicolai R, Nitsche H. Measurements of the structural parameters for the interaction of uranium (VI) with natural and synthetic humic acids using EXAFS. Radiochim Acta, 1997, 79: 151-159
46. Denecke MA. Actinide speciation using X-ray absorption fine structure spectroscopy. Coord Chem Rev, 2006, 250: 730-754
47. Jiang J, Rao L, Di Bernardo P, Zanonato PL, Bismondo A. Complexation of uranium(VI) with acetate at variable temperatures. J Chem Soc, Dalton Trans, 2002, 8: 1832-1838
48. Moll H, Geipel G, Reich T, Bernhard G, Fanghänel T, Grenthe I. Uranyl(VI) complexes with alpha-substituted carboxylic acids in aqueous solution. Radiochim Acta, 2003, 91, 11-20
49. 3+ by X-ray absorption fine structure spectroscopy. Inorg Chem, 1997, 36: 4676-4683
50. - (X = F, Cl, Br, I): competition between coulomb repulsion and U-X bonding. Inorg Chem, 2013, 52: 6617-6626
51. 5. Chem Asian J, 2013, 8: 2489-2496
52. Michalak A, DeKock RL, Ziegler T. Bond multiplicity in transitionmetal complexes: applications of two-electron valence indices. J Phys Chem A, 2008, 112: 7256-7263
53. Mayer I. Charge, bond order and valence in the ab initio SCF theory. Chem Phys Lett, 1983, 97: 270-274
54. Gopinathan MS, Jug K. Valency. I. A quantum chemical definition and properties. Theor Chim Acta, 1983, 63: 497-509
55. Kremleva A, Krüger S, Rösch N. Role of aliphatic and phenolic hydroxyl groups in uranyl complexationby humic substances. Inorg Chem Acta, 2009, 362: 2542-2550