ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
CONTENT TYPES

Figure 1Loading Img

Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations

View Author Information
Departament d’Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Avinguda dels Països Catalans 26, 43007 Tarragona, Spain, Institute of Chemical Research of Catalonia (ICIQ), Avinguda dels Països Catalans 16, 43007 Tarragona, Spain, and Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Avinguda Marcel.li Domingo s/n, 43007 Tarragona, Spain
* To whom correspondence should be addressed. E-mail: [email protected] (C.B.), [email protected] (J.B.A.).
†Departament d’Enginyeria Química, ETSEQ, Universitat Rovira i Virgili.
‡Institute of Chemical Research of Catalonia.
§Departament de Química Física i Inorgànica, Universitat Rovira i Virgili.
Cite this: J. Phys. Chem. B 2008, 112, 29, 8591–8599
Publication Date (Web):July 1, 2008
https://doi.org/10.1021/jp077098p
Copyright © 2008 American Chemical Society

    Article Views

    1822

    Altmetric

    -

    Citations

    LEARN ABOUT THESE METRICS
    Other access options
    Supporting Info (1)»

    Abstract

    The dynamics of Keggin polyoxoanions in aqueous solution in the presence of monovalent cations is analyzed through molecular dynamics simulations. Together with structural information yielding the radial distribution functions of Li+, Na+, and K+ with three polyoxometalates (POMs) bearing 3−, 4−, and 5− charges, the diffusion coefficient of these POMs is calculated. We found that the effect of the microscopic molecular details of the solvent is a key aspect to interpreting the structural and dynamic data because a competition between electrostatic interactions between the ions and the stability of the solvation shell is established. Furthermore, we show that solvent-shared structures weakly bound to the POM anion play a crucial role in the determination of the dynamic properties of the anion. The nature of these ion pairs, structurally characterized for the first time, is consistent with experimental data available.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Supporting Information

    ARTICLE SECTIONS
    Jump To

    Parameters describing the ions and solvent and details of the molecular dynamics simulations. This material is available free of charge via the Internet at http://pubs.acs.org.

    Terms & Conditions

    Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

    Cited By

    This article is cited by 86 publications.

    1. Philipp Dullinger, Dominik Horinek. Solvation of Nanoions in Aqueous Solutions. Journal of the American Chemical Society 2023, 145 (45) , 24922-24930. https://doi.org/10.1021/jacs.3c09494
    2. E. Falbo, T. J. Penfold. Redox Potentials of Polyoxometalates from an Implicit Solvent Model and QM/MM Molecular Dynamics. The Journal of Physical Chemistry C 2020, 124 (28) , 15045-15056. https://doi.org/10.1021/acs.jpcc.0c04169
    3. Yan Zhou, Guohua Zhang, Bao Li, Lixin Wu. Two-Dimensional Supramolecular Ionic Frameworks for Precise Membrane Separation of Small Nanoparticles. ACS Applied Materials & Interfaces 2020, 12 (27) , 30761-30769. https://doi.org/10.1021/acsami.0c05947
    4. Mireia Segado, May Nyman, Carles Bo. Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends. The Journal of Physical Chemistry B 2019, 123 (49) , 10505-10513. https://doi.org/10.1021/acs.jpcb.9b08571
    5. Jiancheng Luo, Songtao Ye, Tao Li, Erik Sarnello, Hui Li, Tianbo Liu. Distinctive Trend of Metal Binding Affinity via Hydration Shell Breakage in Nanoconfined Cavity. The Journal of Physical Chemistry C 2019, 123 (23) , 14825-14833. https://doi.org/10.1021/acs.jpcc.9b03004
    6. Albert Solé-Daura, Almudena Notario-Estévez, Jorge J. Carbó, Josep M. Poblet, Coen de Graaf, Kirill Yu. Monakhov, Xavier López. How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13). Inorganic Chemistry 2019, 58 (6) , 3881-3894. https://doi.org/10.1021/acs.inorgchem.8b03508
    7. Alena Kremleva, Notker Rösch. Modeling the Effect of the Electrolyte on Standard Reduction Potentials of Polyoxometalates. The Journal of Physical Chemistry C 2018, 122 (32) , 18545-18553. https://doi.org/10.1021/acs.jpcc.8b05426
    8. Thomas J. Paul, Tatjana N. Parac-Vogt, David Quiñonero, Rajeev Prabhakar. Investigating Polyoxometalate–Protein Interactions at Chemically Distinct Binding Sites. The Journal of Physical Chemistry B 2018, 122 (29) , 7219-7232. https://doi.org/10.1021/acs.jpcb.8b02931
    9. Lisa B. Weiss, Vincent Dahirel, Virginie Marry, Marie Jardat. Computation of the Hydrodynamic Radius of Charged Nanoparticles from Nonequilibrium Molecular Dynamics. The Journal of Physical Chemistry B 2018, 122 (22) , 5940-5950. https://doi.org/10.1021/acs.jpcb.8b01153
    10. Alla Malinenko, Alban Jonchère, Luc Girard, Sandra Parrès-Maynadié, Olivier Diat, and Pierre Bauduin . Are Keggin’s POMs Charged Nanocolloids or Multicharged Anions?. Langmuir 2018, 34 (5) , 2026-2038. https://doi.org/10.1021/acs.langmuir.7b03640
    11. Oliver Linnenberg, Marco Moors, Albert Solé-Daura, Xavier López, Christoph Bäumer, Emmanuel Kentzinger, Wim Pyckhout-Hintzen, and Kirill Yu. Monakhov . Molecular Characteristics of a Mixed-Valence Polyoxovanadate {VIV/V18O42} in Solution and at the Liquid–Surface Interface. The Journal of Physical Chemistry C 2017, 121 (19) , 10419-10429. https://doi.org/10.1021/acs.jpcc.7b02138
    12. Zhongling Lang, Xavier Aparicio-Anglès, Ira Weinstock, Anna Clotet, and Josep M. Poblet . Counterintuitive Adsorption of [PW11O39]7– on Au(100). Inorganic Chemistry 2017, 56 (7) , 3961-3969. https://doi.org/10.1021/acs.inorgchem.6b03035
    13. Pablo Jiménez-Lozano, Albert Solé-Daura, Georges Wipff, Josep M. Poblet, Alain Chaumont, and Jorge J. Carbó . Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates. Inorganic Chemistry 2017, 56 (7) , 4148-4156. https://doi.org/10.1021/acs.inorgchem.7b00096
    14. Benxin Jing, Xiaofeng Wang, Haitao Wang, Jie Qiu, Yi Shi, Haifeng Gao, and Yingxi Zhu . Shape and Mechanical Control of Poly(ethylene oxide) Based Polymersome with Polyoxometalates via Hydrogen Bond. The Journal of Physical Chemistry B 2017, 121 (7) , 1723-1730. https://doi.org/10.1021/acs.jpcb.6b11759
    15. Stefano Artin Serapian and Carles Bo . Simulating the Favorable Aggregation of Monolacunary Keggin Anions. The Journal of Physical Chemistry B 2016, 120 (50) , 12959-12971. https://doi.org/10.1021/acs.jpcb.6b10387
    16. Mrinal K. Bera, Baofu Qiao, Soenke Seifert, Benjamin P. Burton-Pye, Monica Olvera de la Cruz, and Mark R. Antonio . Aggregation of Heteropolyanions in Aqueous Solutions Exhibiting Short-Range Attractions and Long-Range Repulsions. The Journal of Physical Chemistry C 2016, 120 (2) , 1317-1327. https://doi.org/10.1021/acs.jpcc.5b10609
    17. Miquel Garcia-Ratés, Pere Miró, Achim Müller, Carles Bo, and Josep Bonet Avalos . Encapsulated Water Inside Mo132 Capsules: The Role of Long-Range Correlations of about 1 nm. The Journal of Physical Chemistry C 2014, 118 (10) , 5545-5555. https://doi.org/10.1021/jp411240u
    18. G. De Luca, F. Bisignano, A. Figoli, F. Galiano, E. Furia, R. Mancuso, O. Saoncella, M. Carraro, M. Bonchio, and B. Gabriele . Bromide Ion Exchange with a Keggin Polyoxometalate on Functionalized Polymeric Membranes: A Theoretical and Experimental Study. The Journal of Physical Chemistry B 2014, 118 (9) , 2396-2404. https://doi.org/10.1021/jp411401v
    19. Pablo Jiménez-Lozano, Jorge J. Carbó, Alain Chaumont, Josep M. Poblet, Antonio Rodríguez-Fortea, and Georges Wipff . Nature of Zr-Monosubstituted Monomeric and Dimeric Polyoxometalates in Water Solution at Different pH Conditions: Static Density Functional Theory Calculations and Dynamic Simulations. Inorganic Chemistry 2014, 53 (2) , 778-786. https://doi.org/10.1021/ic401999r
    20. Pere Miró, Jie Ling, Jie Qiu, Peter C. Burns, Laura Gagliardi, and Christopher J. Cramer . Experimental and Computational Study of a New Wheel-Shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30– Polyoxometalate. Inorganic Chemistry 2012, 51 (16) , 8784-8790. https://doi.org/10.1021/ic3005536
    21. Yifeng Wang, Offer Zeiri, Shelly Sharet, and Ira A. Weinstock . Role of the Alkali-Metal Cation Size in the Self-Assembly of Polyoxometalate-Monolayer Shells on Gold Nanoparticles. Inorganic Chemistry 2012, 51 (14) , 7436-7438. https://doi.org/10.1021/ic300431a
    22. Miquel Garcia-Ratés, Pere Miró, Josep Maria Poblet, Carles Bo, and Josep Bonet Avalos . Dynamics of Encapsulated Water inside Mo132 Cavities. The Journal of Physical Chemistry B 2011, 115 (19) , 5980-5992. https://doi.org/10.1021/jp110328z
    23. Joseph M. Pigga, Joseph A. Teprovich, Jr., Robert A. Flowers, II, Mark R. Antonio and Tianbo Liu . Selective Monovalent Cation Association and Exchange around Keplerate Polyoxometalate Macroanions in Dilute Aqueous Solutions. Langmuir 2010, 26 (12) , 9449-9456. https://doi.org/10.1021/la100467p
    24. Tianbo Liu. Hydrophilic Macroionic Solutions: What Happens When Soluble Ions Reach the Size of Nanometer Scale?. Langmuir 2010, 26 (12) , 9202-9213. https://doi.org/10.1021/la902917q
    25. P. Mothé-Esteves, M. Maciel Pereira, J. Arichi and B. Louis . How Keggin-Type Polyoxometalates Self-Organize into Crystals. Crystal Growth & Design 2010, 10 (1) , 371-378. https://doi.org/10.1021/cg900984z
    26. Ya-Yan Bao, Li-Hua Bi, Li-Xin Wu, Sib Sankar Mal and Ulrich Kortz . Preparation and Characterization of Langmuir−Blodgett Films of Wheel-Shaped Cu-20 Tungstophosphate and DODA by Two Different Strategies. Langmuir 2009, 25 (22) , 13000-13006. https://doi.org/10.1021/la901854e
    27. Alain Chaumont and Georges Wipff. Polyoxometalate Keggin Anions at Aqueous Interfaces with Organic Solvents, Ionic Liquids, and Graphite: a Molecular Dynamics Study. The Journal of Physical Chemistry C 2009, 113 (42) , 18233-18243. https://doi.org/10.1021/jp905518p
    28. Melissa L. Kistler, Komal G. Patel and Tianbo Liu. Accurately Tuning the Charge on Giant Polyoxometalate Type Keplerates through Stoichiometric Interaction with Cationic Surfactants. Langmuir 2009, 25 (13) , 7328-7334. https://doi.org/10.1021/la900394z
    29. Xiaohan Xu, Yuqing Yang, Yifan Zhou, Kexing Xiao, Jennifer E. S. Szymanowski, Ginger E. Sigmon, Peter C. Burns, Tianbo Liu. Critical Conditions Regulating the Gelation in Macroionic Cluster Solutions. Advanced Science 2024, 11 (18) https://doi.org/10.1002/advs.202308902
    30. Noriyuki Minezawa, Kosuke Suzuki, Susumu Okazaki. A density functional study of the photocatalytic degradation of polycaprolactone by the decatungstate anion in acetonitrile solution. Physical Chemistry Chemical Physics 2024, 26 (15) , 11746-11754. https://doi.org/10.1039/D4CP00362D
    31. Jake A. Thompson, Laia Vilà-Nadal. Computation of 31 P NMR chemical shifts in Keggin−based lacunary polyoxotungstates. Dalton Transactions 2024, 49 https://doi.org/10.1039/D3DT02694A
    32. Meena Ghosh, Dieter Sorsche, Rezwana Binte Ahmed, Montaha Anjass. Stabilizing Decavanadate Cluster as Electrode Material in Sodium and Lithium‐ion Batteries. ChemSusChem 2023, 16 (24) https://doi.org/10.1002/cssc.202300631
    33. Sangui Liu, Xinbao Han, Colin Ophus, Shiyuan Zhou, You-Hong Jiang, Yue Sun, Tiqing Zhao, Fei Yang, Meng Gu, Yuan-Zhi Tan, Shi-Gang Sun, Haimei Zheng, Hong-Gang Liao. Observing ion diffusion and reciprocating hopping motion in water. Science Advances 2023, 9 (30) https://doi.org/10.1126/sciadv.adf8436
    34. Guohua Zhang, Zi‐Yu Xiong, Yue Gong, Zexi Zhu, Ziyu Lv, Yan Wang, Jia‐Qin Yang, Xuechao Xing, Zhan‐Peng Wang, Jingrun Qin, Ye Zhou, Su‐Ting Han. Polyoxometalate Accelerated Cationic Migration for Reservoir Computing. Advanced Functional Materials 2022, 32 (45) https://doi.org/10.1002/adfm.202204721
    35. Zhuonan Liu, Kun Qian, Tianbo Liu, Mesfin Tsige. Recent advancements in understanding the self-assembly of macroions in solution via molecular modeling. Chemical Communications 2022, 58 (87) , 12151-12159. https://doi.org/10.1039/D2CC04535D
    36. Haichuan Zhang, Shiyu Fu. Highly efficient catalytic transfer hydrogenolysis for the conversion of Kraft lignin into bio-oil over heteropoly acids. Green Chemistry 2022, 24 (17) , 6619-6630. https://doi.org/10.1039/D2GC01808J
    37. Surendra N. Mahapatro, Tanden A. Hovey, Thacien Ngendahimana, Sandra S. Eaton, Gareth R. Eaton. Electron paramagnetic resonance characterization and electron spin relaxation of manganate ion in glassy alkaline LiCl solution and doped into Cs2SO4. Journal of Inorganic Biochemistry 2022, 229 , 111732. https://doi.org/10.1016/j.jinorgbio.2022.111732
    38. Yuqing Yang, Ehsan Raee, Tianbo Liu. Abnormal Association between Metal−Organic Cages and Counterions Regulated by the Hydration Shells. Chemistry – A European Journal 2022, 28 (10) https://doi.org/10.1002/chem.202104332
    39. Francesco Rigodanza, Nadia Marino, Alessandro Bonetto, Antonio Marcomini, Marcella Bonchio, Mirco Natali, Andrea Sartorel. Water‐Assisted Concerted Proton‐Electron Transfer at Co(II)‐Aquo Sites in Polyoxotungstates With Photogenerated Ru III (bpy) 3 3+ Oxidant. ChemPhysChem 2021, 22 (12) , 1208-1218. https://doi.org/10.1002/cphc.202100190
    40. Simin Zhang, Meng Li, Yuan Zhang, Ruichun Wang, Yukun Song, Weiping Zhao, Songyi Lin. A supramolecular complex based on a Gd-containing polyoxometalate and food-borne peptide for MRI/CT imaging and NIR-triggered photothermal therapy. Dalton Transactions 2021, 50 (23) , 8076-8083. https://doi.org/10.1039/D1DT00759A
    41. Florian Günther, Elton F. S. Lima, Kelen M. F. Rossi de Aguiar, Jefferson R. Bearzi, Mateus B. Simões, Ricardo Schneider, Rafael A. Bini, Sidney J. L. Ribeiro, Michel Wong Chi Man, Klaus Rischka, Flávio H. B. Aguiar, Renata Pereira, Maria do Carmo A. J. Mainardi, Marina C. Rocha, Iran Malavazi, Tânia A. Passeti, Marcio L. Santos, Hidetake Imasato, Ubirajara Pereira Rodrigues-Filho. PDMS-urethanesil hybrid multifunctional materials: combining CO2 use and sol–gel processing. Journal of Sol-Gel Science and Technology 2020, 95 (3) , 693-709. https://doi.org/10.1007/s10971-020-05376-y
    42. Qiaoyu Hu, Vindi M. Jayasinghe‐Arachchige, Gaurav Sharma, Leonardo F. Serafim, Thomas J. Paul, Rajeev Prabhakar. Mechanisms of peptide and phosphoester hydrolysis catalyzed by two promiscuous metalloenzymes (insulin degrading enzyme and glycerophosphodiesterase) and their synthetic analogues. WIREs Computational Molecular Science 2020, 10 (4) https://doi.org/10.1002/wcms.1466
    43. Albert Solé‐Daura, Josep M. Poblet, Jorge J. Carbó. Structure–Activity Relationships for the Affinity of Chaotropic Polyoxometalate Anions towards Proteins. Chemistry – A European Journal 2020, 26 (26) , 5799-5809. https://doi.org/10.1002/chem.201905533
    44. Archismita Misra, Karoly Kozma, Carsten Streb, May Nyman. Jenseits von Ladungsausgleich: Gegenkationen in der Polyoxometallat‐Chemie. Angewandte Chemie 2020, 132 (2) , 606-623. https://doi.org/10.1002/ange.201905600
    45. Archismita Misra, Karoly Kozma, Carsten Streb, May Nyman. Beyond Charge Balance: Counter‐Cations in Polyoxometalate Chemistry. Angewandte Chemie International Edition 2020, 59 (2) , 596-612. https://doi.org/10.1002/anie.201905600
    46. Julia Cristina Noveletto, Elias Paiva Ferreira-Neto, Lidiane Patricia Gonçalves, Sajjad Ullah, Dario Antonio Donatti, Sidney José Lima Ribeiro, Ubirajara Pereira Rodrigues-Filho. Plasmonic silver-based reversible photochromism in Ag+‒doped organomodified silicates-phosphotungstate hybrid films. Optical Materials 2019, 92 , 233-242. https://doi.org/10.1016/j.optmat.2019.04.034
    47. Zhuonan Liu, Tianbo Liu, Mesfin Tsige. Unique Symmetry-Breaking Phenomenon during the Self-assembly of Macroions Elucidated by Simulation. Scientific Reports 2018, 8 (1) https://doi.org/10.1038/s41598-018-31533-z
    48. Jiazhi He, Hui Li, Peng Yang, Fadi Haso, Jiayingzi Wu, Tao Li, Ulrich Kortz, Tianbo Liu. Tuning of Polyoxopalladate Macroanionic Hydration Shell via Countercation Interaction. Chemistry – A European Journal 2018, 24 (12) , 3052-3057. https://doi.org/10.1002/chem.201705873
    49. Emmanouil Nikoloudakis, Kostas Karikis, Maxime Laurans, Chrysoula Kokotidou, Albert Solé-Daura, Jorge J. Carbó, Asterios Charisiadis, Georgios Charalambidis, Guillaume Izzet, Anna Mitraki, Antonios M. Douvas, Josep M. Poblet, Anna Proust, Athanassios G. Coutsolelos. Self-assembly study of nanometric spheres from polyoxometalate-phenylalanine hybrids, an experimental and theoretical approach. Dalton Transactions 2018, 47 (18) , 6304-6313. https://doi.org/10.1039/C8DT00380G
    50. Dong Li, Zhuonan Liu, Jie Song, Hui Li, Baofang Zhang, Panchao Yin, Zhaoxiong Norm Zheng, James E. Roberts, Mesfin Tsige, Craig L. Hill, Tianbo Liu. Cation Translocation around Single Polyoxometalate–Organic Hybrid Cluster Regulated by Electrostatic and Cation–π Interactions. Angewandte Chemie 2017, 129 (12) , 3342-3346. https://doi.org/10.1002/ange.201612008
    51. Dong Li, Zhuonan Liu, Jie Song, Hui Li, Baofang Zhang, Panchao Yin, Zhaoxiong Norm Zheng, James E. Roberts, Mesfin Tsige, Craig L. Hill, Tianbo Liu. Cation Translocation around Single Polyoxometalate–Organic Hybrid Cluster Regulated by Electrostatic and Cation–π Interactions. Angewandte Chemie International Edition 2017, 56 (12) , 3294-3298. https://doi.org/10.1002/anie.201612008
    52. Alena Kremleva, Pablo A. Aparicio, Alexander Genest, Notker Rösch. Quantum chemical modeling of tri-Mn-substituted W-based Keggin polyoxoanions. Electrochimica Acta 2017, 231 , 659-669. https://doi.org/10.1016/j.electacta.2017.02.046
    53. S. Akbari, M. T. Hamed Mosavian, F. Moosavi, A. Ahmadpour. Molecular dynamics simulation of Keggin HPA doped Nafion® 117 as a polymer electrolyte membrane. RSC Advances 2017, 7 (70) , 44537-44546. https://doi.org/10.1039/C7RA05929A
    54. Albert Solé‐Daura, Vincent Goovaerts, Karen Stroobants, Gregory Absillis, Pablo Jiménez‐Lozano, Josep M. Poblet, Jonathan D. Hirst, Tatjana N. Parac‐Vogt, Jorge J. Carbó. Probing Polyoxometalate–Protein Interactions Using Molecular Dynamics Simulations. Chemistry – A European Journal 2016, 22 (43) , 15280-15289. https://doi.org/10.1002/chem.201602263
    55. Yuan Mei, Wei Huang, Zhen Yang, Jun Wang, Xiaoning Yang. Ion-pairing and aggregation of ionic liquid-neutralized polyoxometalate salts in aqueous solutions. Fluid Phase Equilibria 2016, 425 , 31-39. https://doi.org/10.1016/j.fluid.2016.05.006
    56. Zhuonan Liu, Tianbo Liu, Mesfin Tsige. Elucidating the Origin of the Attractive Force among Hydrophilic Macroions. Scientific Reports 2016, 6 (1) https://doi.org/10.1038/srep26595
    57. Liang Yue, Shan Wang, Ding Zhou, Hao Zhang, Bao Li, Lixin Wu. Flexible single-layer ionic organic–inorganic frameworks towards precise nano-size separation. Nature Communications 2016, 7 (1) https://doi.org/10.1038/ncomms10742
    58. Lei Shi, Fengrui Jiang, Bao Li, Lixin Wu. Counterion-dominating chirality transfer between chiral and achiral polyoxometalates. Dalton Transactions 2016, 45 (41) , 16139-16143. https://doi.org/10.1039/C6DT02564A
    59. R. Pusset, S. Gourdin-Bertin, E. Dubois, J. Chevalet, G. Mériguet, O. Bernard, V. Dahirel, M. Jardat, D. Jacob. Nonideal effects in electroacoustics of solutions of charged particles: combined experimental and theoretical analysis from simple electrolytes to small nanoparticles. Physical Chemistry Chemical Physics 2015, 17 (17) , 11779-11789. https://doi.org/10.1039/C5CP00487J
    60. Andrea Sartorel, Pere Miró, Mauro Carraro, Serena Berardi, Olga Bortolini, Alessandro Bagno, Carles Bo , Marcella Bonchio. Oxygenation by Ruthenium Monosubstituted Polyoxotungstates in Aqueous Solution: Experimental and Computational Dissection of a Ru(III)–Ru(V) Catalytic Cycle. Chemistry – A European Journal 2014, 20 (35) , 10932-10943. https://doi.org/10.1002/chem.201404088
    61. Juan Wang, Kongshuang Zhao, Lixin Wu. Electrical transport properties and interaction of heteropolyacid in N,N -dimethylformamide by dielectric spectroscopy. The Journal of Chemical Physics 2014, 141 (5) https://doi.org/10.1063/1.4891722
    62. Leonid V. Pugolovkin, Maria A. Naumova, Anna A. Fedorova, Marina I. Borzenko, Galina A. Tsirlina. Half-wave potential as affected by supporting electrolyte nature: Interplay of adsorption and ionic association for electroreduction of V(V)-mixed addenda Keggin tungstophosphate. Electrochimica Acta 2013, 111 , 292-298. https://doi.org/10.1016/j.electacta.2013.08.067
    63. Alain Chaumont, Georges Wipff. Interactions between Keggin Anions in Water: The Higher Their Charge, the Higher Their Condensation? A Simulation Study. European Journal of Inorganic Chemistry 2013, 2013 (10-11) , 1835-1853. https://doi.org/10.1002/ejic.201200883
    64. Alessandro Bagno. Counterion effects on the 183W NMR spectra of the lacunary Keggin polyoxotungstate [PW11O39]7–. Relativistic DFT calculations. Comptes Rendus Chimie 2012, 15 (2-3) , 118-123. https://doi.org/10.1016/j.crci.2011.07.008
    65. Alain Chaumont, Georges Wipff. Do Keggin anions repulse each other in solution? The effect of solvent, counterions and ion representation investigated by free energy (PMF) simulations. Comptes Rendus Chimie 2012, 15 (2-3) , 107-117. https://doi.org/10.1016/j.crci.2011.07.001
    66. M. V. Basilevsky, A. V. Odinokov, N. Kh. Petrov. The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity. 2012, 19-48. https://doi.org/10.1007/978-94-007-0923-2_2
    67. Pere Miró, Carles Bo. Encapsulated Water Molecules in Polyoxometalates: Insights from Molecular Dynamics. 2012, 119-132. https://doi.org/10.1007/978-94-007-5548-2_7
    68. Yifeng Wang, Ira A. Weinstock. Polyoxometalate-decorated nanoparticles. Chemical Society Reviews 2012, 41 (22) , 7479. https://doi.org/10.1039/c2cs35126a
    69. Xavier López, Jorge J. Carbó, Carles Bo, Josep M. Poblet. Structure, properties and reactivity of polyoxometalates: a theoretical perspective. Chemical Society Reviews 2012, 41 (22) , 7537. https://doi.org/10.1039/c2cs35168d
    70. Panchao Yin, Dong Li, Tianbo Liu. Solution behaviors and self-assembly of polyoxometalates as models of macroions and amphiphilic polyoxometalate–organic hybrids as novel surfactants. Chemical Society Reviews 2012, 41 (22) , 7368. https://doi.org/10.1039/c2cs35176e
    71. Xavier Aparicio-Anglès, Pere Miró, Anna Clotet, Carles Bo, Josep M. Poblet. Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100). Chemical Science 2012, 3 (6) , 2020. https://doi.org/10.1039/c2sc20210g
    72. Blandine Courcot, Adam J. Bridgeman. Modeling the interactions between polyoxometalates and their environment. Journal of Computational Chemistry 2011, 32 (15) , 3143-3153. https://doi.org/10.1002/jcc.21894
    73. Blandine Courcot, Adam J. Bridgeman. Optimization of a molecular mechanics force field for type‐II polyoxometalates focussing on electrostatic interactions: A case study. Journal of Computational Chemistry 2011, 32 (8) , 1703-1710. https://doi.org/10.1002/jcc.21752
    74. Xavier López, Pere Miró, Jorge J. Carbó, Antonio Rodríguez-Fortea, Carles Bo, Josep M. Poblet. Current trends in the computational modelling of polyoxometalates. Theoretical Chemistry Accounts 2011, 128 (4-6) , 393-404. https://doi.org/10.1007/s00214-010-0820-9
    75. Carles Bo, Josep M. Poblet. Electronic Properties and Molecular Simulations of Polyoxometalates. Israel Journal of Chemistry 2011, 51 (2) , 228-237. https://doi.org/10.1002/ijch.201100017
    76. Joseph M. Pigga, Tianbo Liu. Stability of Keplerate polyoxometalate macroanionic assemblies in salt-containing aqueous solutions. Inorganica Chimica Acta 2010, 363 (15) , 4230-4233. https://doi.org/10.1016/j.ica.2010.06.062
    77. Pavel A. Zagrebin, Renat R. Nazmutdinov, Elizaveta A. Spector, Marina I. Borzenko, Galina A. Tsirlina, Konstantin N. Mikhelson. Ionic association of Ce(IV)-decatungstate in the context of heteroatom reduction. Electrochimica Acta 2010, 55 (20) , 6064-6072. https://doi.org/10.1016/j.electacta.2010.05.067
    78. Pere Miró, Josep M. Poblet, Josep Bonet Ávalos, Carles Bo. Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules. Canadian Journal of Chemistry 2009, 87 (10) , 1296-1301. https://doi.org/10.1139/V09-059
    79. Joseph M. Pigga, Melissa L. Kistler, Chwen‐Yang Shew, Mark R. Antonio, Tianbo Liu. Counterion Distribution around Hydrophilic Molecular Macroanions: The Source of the Attractive Force in Self‐Assembly. Angewandte Chemie 2009, 121 (35) , 6660-6664. https://doi.org/10.1002/ange.200902050
    80. Joseph M. Pigga, Melissa L. Kistler, Chwen‐Yang Shew, Mark R. Antonio, Tianbo Liu. Counterion Distribution around Hydrophilic Molecular Macroanions: The Source of the Attractive Force in Self‐Assembly. Angewandte Chemie International Edition 2009, 48 (35) , 6538-6542. https://doi.org/10.1002/anie.200902050
    81. Mark R. Antonio, May Nyman, Travis M. Anderson. Direct Observation of Contact Ion‐Pair Formation in Aqueous Solution. Angewandte Chemie 2009, 121 (33) , 6252-6256. https://doi.org/10.1002/ange.200805323
    82. Mark R. Antonio, May Nyman, Travis M. Anderson. Direct Observation of Contact Ion‐Pair Formation in Aqueous Solution. Angewandte Chemie International Edition 2009, 48 (33) , 6136-6140. https://doi.org/10.1002/anie.200805323
    83. Achim Müller, Filipa L. Sousa, Alice Merca, Hartmut Bögge, Pere Miró, Jorge A. Fernández, Josep M. Poblet, Carles Bo. Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown‐Ether‐Like Rings. Angewandte Chemie 2009, 121 (32) , 6048-6051. https://doi.org/10.1002/ange.200902137
    84. Achim Müller, Filipa L. Sousa, Alice Merca, Hartmut Bögge, Pere Miró, Jorge A. Fernández, Josep M. Poblet, Carles Bo. Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown‐Ether‐Like Rings. Angewandte Chemie International Edition 2009, 48 (32) , 5934-5937. https://doi.org/10.1002/anie.200902137
    85. Rahmat Sadeghi, Roushan Khoshnavazi, H. Parhizgar, L. Bahrami. Conductivity, apparent molar volume and isentropic compressibility of 12-tungstosilicic acid and potassium 12-tungstosilicate in aqueous solutions at different temperatures. Fluid Phase Equilibria 2009, 277 (2) , 87-95. https://doi.org/10.1016/j.fluid.2008.11.009
    86. Alain Chaumont, Georges Wipff. Ion aggregation in concentrated aqueous and methanol solutions of polyoxometallates Keggin anions: the effect of counterions investigated by molecular dynamics simulations. Physical Chemistry Chemical Physics 2008, 10 (46) , 6940. https://doi.org/10.1039/b810440a

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect