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Current trends in the computational modelling of polyoxometalates

Theoretical Chemistry Accounts volume 128, pages 393–404 (2011)Cite this article

Abstract

Computational chemistry applied to the study of polyoxometalates has achieved its maturity in the last years. During two decades, important advances have been made using theoretical tools in the comprehension and interpretation of many relevant issues. In the present mini-review, we want to stress that different techniques have been incorporated to the routine of computation: from the very first Hartree–Fock LCAO-SCF calculation on the decavanadate anion, followed by numerous density functional theory–based studies on increasingly complex systems, also applying correlated ab initio techniques for magnetism and, more recently, using molecular dynamics to analyse properties in liquid media, the information provided by computational chemistry gets more and more relevant.

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References

  1. Pope MT, Müller A (1991) Angew Chem Int Ed 30:34

    Article  Google Scholar 

  2. Hill CL (ed) (1998) Chem Rev 98:1

  3. Long D-L, Burkholder E, Cronin L (2007) Chem Soc Rev 36:105

    Article  CAS  Google Scholar 

  4. Long D-L, Tsunashima R, Cronin L (2010) Angew Chem Int Ed 49:1736

    Article  CAS  Google Scholar 

  5. Wassermann K, Dickman MH, Pope MT (1997) Angew Chem Int Ed 36:1445

    Article  CAS  Google Scholar 

  6. Müller A, Kögerler P, Kuhlmann C (1999) Chem Commun 1347

  7. Kortz U, Hussain F, Reicke M (2005) Angew Chem Int Ed 44:3773

    Article  CAS  Google Scholar 

  8. Liu G, Liu T, Mal SS, Kortz U (2006) J Am Chem Soc 128:10103

    Article  CAS  Google Scholar 

  9. Kim G-S, Zeng H, Neiwert WA, Cowan JJ, VanDerveer D, Hill CL, Weinstock IA (2003) Inorg Chem 42:5537

    Article  CAS  Google Scholar 

  10. Okuhara T, Mizuno N, Misono M (1996) Adv Catal 41:113

    Article  CAS  Google Scholar 

  11. Neumann R (1998) Prog Inorg Chem 47:317

    Article  CAS  Google Scholar 

  12. Kozhevnikov IV (2002) Catalysts for fine chemical synthesis, vol 2, Catalysis by Polyoxometalates. Wiley, Chichester

    Google Scholar 

  13. Kamata K, Yonehara K, Nakagawa Y, Uehara K, Mizuno N (2010) Nature Chem 2:478

    Article  CAS  Google Scholar 

  14. Rohmer M-M, Ernenwein R, Ulmschneider M, Wiest R, Bénard M (1991) Int J Quantum Chem 40:723

    Article  CAS  Google Scholar 

  15. Kempf JY, Rohmer M-M, Poblet JM, Bo C, Bénard M (1992) J Am Chem Soc 114:1136

    Article  CAS  Google Scholar 

  16. Rohmer M-M, Bénard M (1994) J Am Chem Soc 116:6959

    Article  CAS  Google Scholar 

  17. Rohmer M-M, Bénard M, Blaudeau J-P, Maestre JM, Poblet JM (1998) Coord Chem Rev 178–180:1019

    Article  Google Scholar 

  18. Maestre JM, Sarasa JP, Bo C, Poblet JM (1998) Inorg Chem 37:3071

    Article  CAS  Google Scholar 

  19. Bardin BB, Davis RJ, Neurock M (2000) J Phys Chem B 104:3556

    Article  CAS  Google Scholar 

  20. Maestre JM, López X, Bo C, Poblet JM (2002) Inorg Chem 41:1883

    Article  CAS  Google Scholar 

  21. Suaud N, Gaita-Ariño A, Clemente-Juan JM, Coronado E (2004) Chem Eur J 10:4041

    Article  CAS  Google Scholar 

  22. Kuznetsov AE, Geletii YV, Hill CL, Morokuma K, Musaev DG (2009) Inorg Chem 48:1871

    Article  CAS  Google Scholar 

  23. Fernández JA, López X, Poblet JM (2007) J Mol Catal A 262:236

    Article  Google Scholar 

  24. Romo S, Antonova NS, Carbó JJ, Poblet JM (2008) Dalton Trans 38:5101

    Google Scholar 

  25. López X, Nieto-Draghi C, Bo C, Bonet-Ávalos J, Poblet JM (2005) J Phys Chem A 109:1216

    Article  Google Scholar 

  26. López X, de Graaf C, Maestre JM, Bénard M, Rohmer M-M, Bo C, Poblet JM (2005) J Chem Theory Comput 1:856

    Article  Google Scholar 

  27. Romo S, de Graaf C, Poblet JM (2008) Chem Phys Lett 450:391

    Article  CAS  Google Scholar 

  28. de Graaf C, Caballol R, Romo S, Poblet JM (2009) Theor Chem Acc 123:3

    Article  CAS  Google Scholar 

  29. de Graaf C, López X, Ramos JL, Poblet JM (2010) Phys Chem Chem Phys 12:2716

    Article  Google Scholar 

  30. Mitra T, Miró P, Tomsa AR, Merca A, Bögge H, Bonet-Ávalos J, Poblet JM, Bo C, Müller A (2009) Chem Eur J 15:1844

    Article  CAS  Google Scholar 

  31. Maestre JM, López X, Bo C, Casañ-Pastor N, Poblet JM (2001) J Am Chem Soc 123:3749

    Article  CAS  Google Scholar 

  32. Pope MT (1983) Heteropoly and isopoly oxometalates. Springer-Verlag, Berlin

    Google Scholar 

  33. Yan L-K, López X, Carbó JJ, Sniatynsky R, Duncan DC, Poblet JM (2008) J Am Chem Soc 130:8223

    Article  CAS  Google Scholar 

  34. Rodríguez-Fortea A, Alemany P, Ziegler T (1999) J Phys Chem 103A:8288

    Google Scholar 

  35. Bagno A, Bonchio M, Autschbach J (2006) Chem Eur J 12:8460

    Article  CAS  Google Scholar 

  36. Gracia J, Poblet JM, Fernández JA, Autschbach J, Kazansky LP (2006) Eur J Inorg Chem 1149

  37. Poblet JM, López X, Bo C (2003) Chem Soc Rev 32:297

    Article  CAS  Google Scholar 

  38. Vilà-Nadal L, Sarasa JP, Rodríguez-Fortea A, Igual J, Kazansky LP, Poblet JM (2010) Chem Asian J 5:97

    Article  Google Scholar 

  39. Klamt A, Schüürmann G (1993) J Chem Soc Perkin Trans 2:799

    Google Scholar 

  40. Andzelm J, Kölmel C, Klamt A (1995) J Chem Phys 103:9312

    Article  CAS  Google Scholar 

  41. Klamt A (1995) J Chem Phys 99:2224

    Article  CAS  Google Scholar 

  42. Miró P, Poblet JM, Bonet-Àvalos J, Bo C (2009) Can J Chem 87:1296

    Article  Google Scholar 

  43. López X, Bo C, Poblet JM (2002) J Am Chem Soc 124:12574

    Article  Google Scholar 

  44. López X, Poblet JM (2004) Inorg Chem 43:6863

    Article  Google Scholar 

  45. Bagno A, Bonchio M (2005) Angew Chem Int Ed 44:2023

    Article  CAS  Google Scholar 

  46. Duclusaud H, Borshch SA (2001) J Am Chem Soc 123:2825

    Article  CAS  Google Scholar 

  47. Kumar D, Derat E, Khenkin AM, Neumann R, Shaik S (2005) J Am Chem Soc 127:17712

    Article  CAS  Google Scholar 

  48. Quinonero D, Wang Y, Morokuma K, Khavrutskii LA, Botar B, Geletii YV, Hill CL, Musaev DG (2006) J Phys Chem B 110:170

    Article  CAS  Google Scholar 

  49. Fernández JA, López X, Bo C, de Graaf C, Baerends EJ, Poblet JM (2007) J Am Chem Soc 129:12244

    Article  Google Scholar 

  50. Kepert DL (1962) Prog Inorg Chem 4:199

    Article  CAS  Google Scholar 

  51. Tytko KH, Glemser O (1976) Adv Inorg Chem Radiochem 19:239

    CAS  Google Scholar 

  52. Vilà-Nadal L, Rodríguez-Fortea A, Yan L-K, Wilson EL, Cronin L, Poblet JM (2009) Angew Chem Int Ed 48:5452

    Article  Google Scholar 

  53. Rodríguez-Fortea A, Vilà-Nadal L, Poblet JM (2008) Inorg Chem 47:7745

    Article  Google Scholar 

  54. Vilà-Nadal L, Rodríguez-Fortea A, Poblet JM (2009) Eur J Inorg Chem 5125

  55. Marcus Y, Hafter G (2006) Chem Rev 106:4585

    Article  CAS  Google Scholar 

  56. Macchioni A (2005) Chem Rev 105:2039

    Article  CAS  Google Scholar 

  57. Pope MT, Müller A (2001) Polyoxometalate chemistry: from topology via self-assembly to applications. Kluwer Academic Publishers, Netherlands

    Google Scholar 

  58. Grigoriev VA, Cheng D, Hill CL, Weinstock IA (2001) J Am Chem Soc 123:5292

    Article  CAS  Google Scholar 

  59. Vankova N, Heine T, Kortz U (2009) Eur J Inorg Chem 34:5102

    Article  Google Scholar 

  60. Pope MT, Varga GM Jr (1966) Inorg Chem 5:1249

    Article  CAS  Google Scholar 

  61. Grigoriev VA, Hill CL, Weinstock IA (2000) J Am Chem Soc 122:3544

    Article  CAS  Google Scholar 

  62. Geletii YV, Hill CL, Bailey AJ, Hardcastle KI, Atalla RH, Weinstock IA (2005) Inorg Chem 44:8955

    Article  CAS  Google Scholar 

  63. Czap A, Neuman NI, Swaddle TW (2006) Inorg Chem 45:5918

    Article  Google Scholar 

  64. Leroy F, Miró P, Poblet JM, Bo C, Bonet-Ávalos JB (2008) J Phys Chem B 112:8591

    Article  CAS  Google Scholar 

  65. Liu TB, Diemann E, Li HL, Dress AWM, Müller A (2003) Nature 426:59

    Article  CAS  Google Scholar 

  66. Müller A, Sousa FL, Merca A, Bögge H, Miró P, Fernández JA, Poblet JM, Bo C (2009) Angew Chem Int Ed 48:5934

    Article  Google Scholar 

  67. Lutz HD, Nagel R, Mason SA, Müller A, Bögge H, Krickemeyer E (2002) J Solid State Chem 165:199

    Article  CAS  Google Scholar 

  68. Sartorel A, Carraro M, Scorrano G, De Zorzi R, Geremia S, McDaniel ND, Bernhard S, Bonchio M (2008) J Am Chem Soc 130:5006

    Article  CAS  Google Scholar 

  69. Geletii YV, Besson C, Hou Y, Yin QS, Musaev DG, Quinonero D, Cao R, Hardcastle KI, Proust A, Kogerler P, Hill CL (2009) J Am Chem Soc 131:17360

    Article  CAS  Google Scholar 

  70. Sartorel A, Miró P, Salvadori E, Romain S, Carraro M, Scorrano G, Di Valentin M, Llobet A, Bo C, Bonchio M (2009) J Am Chem Soc 131:16051

    Article  CAS  Google Scholar 

  71. Orlandi M, Argazzi R, Sartorel A, Carraro M, Scorrano G, Bonchio M, Scandola F (2010) Chem Commun 46:3152

    Article  CAS  Google Scholar 

  72. Orlandi M, Argazzi R, Sartorel A, Carraro M, Scorrano G, Bonchio M, Scandola F (2010) Chem Commun 46:3152

    Article  CAS  Google Scholar 

  73. Puntoriero F, La Ganga G, Sartorel A, Carraro M, Scorrano G, Bonchio M, Campagna S (2010) Chem Commun 46:4725

    Article  CAS  Google Scholar 

  74. Kamata K, Ishimoto R, Hirano T, Kuzuya S, Uehara K, Mizuno N (2010) Inorg Chem 49:2471

    Article  CAS  Google Scholar 

  75. Kamata K, Hirano T, Kuzuya S, Mizuno N (2009) J Am Chem Soc 131:6997

    Article  CAS  Google Scholar 

  76. Prabhakar VR, Morokuma K, Hill CL, Musaev DG (2006) Inorg Chem 45:5703

    Article  CAS  Google Scholar 

  77. Nakagawa Y, Mizuno N (2007) Inorg Chem 46:1727

    Article  CAS  Google Scholar 

  78. Antonova NS, Carbó JJ, Kortz U, Kholdeeva OA, Poblet JM (2010) J Am Chem Soc 132:7488

    Article  CAS  Google Scholar 

  79. López X, Weinstock IA, Bo C, Sarasa JP, Poblet JM (2006) Inorg Chem 45:6467

    Article  Google Scholar 

  80. Kholdeeva OA, Maksimov GM, Maksimovskaya RI, Vanina MP, Trubitsina TA, Naumov DY, Kolesov BA, Antonova NS, Carbó JJ, Poblet JM (2006) Inorg Chem 45:722

    Article  Google Scholar 

  81. Khenkin AM, Kumar D, Shaik S, Neumann R (2006) J Am Chem Soc 129:15451

    Article  Google Scholar 

  82. Derat E, Kumar D, Neumann R, Shaik S (2006) Inorg Chem 45:8655

    Article  CAS  Google Scholar 

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Acknowledgments

Research supported by the MICINN of Spain (CTQ2008-06549-C02-01/BQU and CTQ2008-06549-C02-02/BQU and Consolider Ingenio 2010 CSD2006-0003), the Generalitat de Catalunya (2005SGR00715, 2009SGR-00462 and XRQTC) and the ICIQ Foundation. Computer resources provided by the BSC-CNS. P.M. thanks the Generalitat de Catalunya for a FI fellowship (2009FIC00026). A.R.F. and X.L. thank the Ramón y Cajal program (RYC-2005-002572 and RYC-2008-02493).

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Authors and Affiliations

  1. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcel·lí Domingo s/n, 43007, Tarragona, Spain

    Xavier López, Jorge J. Carbó, Antonio Rodríguez-Fortea, Carles Bo & Josep M. Poblet

  2. Institut Català d’Investigació Química (ICIQ), Av. Països Catalans 16, 43007, Tarragona, Spain

    Pere Miró & Carles Bo

Authors
  1. Xavier López
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  2. Pere Miró
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  3. Jorge J. Carbó
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  4. Antonio Rodríguez-Fortea
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  5. Carles Bo
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  6. Josep M. Poblet
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Corresponding authors

Correspondence to Carles Bo or Josep M. Poblet.

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Published as part of the special issue celebrating theoretical and computational chemistry in Spain.

Dedicated to the memory of Marie-Madeleine Rohmer (1946–2010).

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López, X., Miró, P., Carbó, J.J. et al. Current trends in the computational modelling of polyoxometalates. Theor Chem Acc 128, 393–404 (2011). https://doi.org/10.1007/s00214-010-0820-9

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