[Pt@Pb12]2- A challenging system for relativistic density functional theory calculations of 195Pt and 207Pb NMR parameters

Canadian Journal of Chemistry

Volumn 89, Issue 7, 2011, Pages 814-821

  Le Guennic, Boris ^a   Autschbach, Jochen ^b  

^a UNIVERSITÉ DE LYON   (France)

^b UNIVERSITY AT BUFFALO   (United States)

Author keywords

Density functional theory; NMR indirect spin spin coupling; NMR shielding; Relativistic quantum chemistry; Superatoms

Indexed keywords

COUPLING CONSTANTS; DENSITY-FUNCTIONAL METHODS; DESHIELDING; FRONTIER ORBITALS; INDIRECT SPIN-SPIN COUPLING; J COUPLING; MANY ELECTRON; NMR CHEMICAL SHIFTS; NMR SHIELDING; ORBITALS; PRINCIPAL COMPONENTS; RELATIVISTIC DENSITY FUNCTIONAL THEORY; RELATIVISTIC EFFECTS; RELATIVISTIC QUANTUM CHEMISTRY; SHIELDING TENSORS; SPIN-ORBIT COUPLINGS; SUPERATOMS; TEST CASE; THEORETICAL MODELS;

CHEMICAL SHIFT; EXPERIMENTS; LITHIUM COMPOUNDS; MAGNETIC COUPLINGS; PLATINUM; PRINCIPAL COMPONENT ANALYSIS; QUANTUM CHEMISTRY; SHIELDING;

DENSITY FUNCTIONAL THEORY;

EID: 80051537307     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v11-054     Document Type: Article

References (101)

1. Schaaff T. G. Whetten R. L. J. Phys. Chem. B 2000 104 (12), 2630. 10.1021/jp993691y (Pubitemid 33685481)
2. Garzón I. L. Reyes-Nava J. A. Rodríguez-Hernández J. I. Sigal I. Beltrán M. Michaelian K. Phys. Rev. B 2002 66 (7), 073403. 10.1103/PhysRevB.66.073403
3. Li J. Zhai H.-J. Wang L.-S. Science 2003 299 (5608), 864. 10.1126/science.1079879 (Pubitemid 36182439)
4. Schwerdtfeger P. Angew. Chem. Int. Ed. 2003 42 (17), 1892. 10.1002/anie.200201610 (Pubitemid 36565795)
5. Daniel M.-C. Astruc D. Chem. Rev. 2004 104 (1), 293. 10.1021/cr030698+
6. Johansson M. P. Sundholm D. Vaara J. Angew. Chem. Int. Ed. 2004 43 (20), 2678. 10.1002/anie.200453986 (Pubitemid 39257694)
7. Noguez C. Garzon I. L. Chem. Soc. Rev. 2009 38 (3), 757. 10.1039/b800404h
8. Yadav B. D. Kumar V. Appl. Phys. Lett. 2010 97 (13), 133701. 10.1063/1.3491269
9. Gao Y. Shao N. Pei Y. Zeng X. C. Nano Lett. 2010 10 (3), 1055. 10.1021/nl100017u
10. Li X. Kiran B. Li J. Zhai H.-J. Wang L.-S. Angew. Chem. Int. Ed. 2002 41 (24), 4786. 10.1002/anie.200290048 (Pubitemid 36061469)
11. Zhai H.-J. Li J. Wang L.-S. J. Chem. Phys. 2004 121 (17), 8369. 10.1063/1.1799574
12. Qiu Y.-X. Wang S.-G. Schwarz W. H. E. Chem. Phys. Lett. 2004 397 (4-6), 374. 10.1016/j.cplett.2004.08.115
13. Wang S.-Y. Yu J.-Z. Mizuseki H. Sun Q. Wang C.-Y. Kawazoe Y. Phys. Rev. B 2004 70 (16), 165413. 10.1103/PhysRevB.70.165413 (Pubitemid 40100504)
14. Gao Y. Bulusu S. Zeng X. C. ChemPhysChem 2006 7 (11), 2275. 10.1002/cphc.200600472
15. Graciani J. Oviedo J. Sanz J. F. J. Phys. Chem. B 2006 110 (23), 11600. 10.1021/jp057322f (Pubitemid 43999530)
16. Gao Y. Shao N. Bulusu S. Zeng X. C. J. Phys. Chem. C 2008 112 (22), 8234. 10.1021/jp801262v
17. Long J. Qiu Y.-X. Chen X.-Y. Wang S.-G. J. Phys. Chem. C 2008 112 (33), 12646. 10.1021/jp8033006
18. Stener M. Nardelli A. Fronzoni G. Chem. Phys. Lett. 2008 462 (4-6), 358. 10.1016/j.cplett.2008.08.010
19. Fu Y. Li J. Wang S.-G. J. Mol. Model. 2010 16 (1), 9. 10.1007/s00894-009-0517-y
20. Pyykkö P. Runeberg N. Angew. Chem. Int. Ed. 2002 41 (12), 2174. 10.1002/1521-3773(20020617)41:12<2174::AID-ANIE2174>3.0.CO;2-8
21. Autschbach J. Hess B. A. Johansson P. A. Neugebauer J. Patzschke M. Pyykkö P. Reiher M. Sundholm D. Phys. Chem. Chem. Phys. 2004 6 (1), 11. 10.1039/b310395a
22. Stener M. Nardelli A. Fronzoni G. J. Chem. Phys. 2008 128 (13), 134307. 10.1063/1.2884003 (Pubitemid 351503041)
23. Manninen K. Pyykkö P. Häkkinen H. Phys. Chem. Chem. Phys. 2005 7 (10), 2208. 10.1039/b503656a (Pubitemid 40758461)
24. Li J. Qiu Y.-X. Wang S.-G. J. Phys. Chem. A 2009 113 (8), 1646. 10.1021/jp808403u
25. Johansson M. P. Pyykkö P. Chem. Commun. (Camb.) 2010 46 (21), 3762. 10.1039/c0cc00045k
26. Zhang X. Li G. Xing X. Zhao X. Tang Z. Gao Z. Rapid Commun. Mass Spectrom. 2001 15 (24), 2399. 10.1002/rcm.530 (Pubitemid 34026326)
27. Neukermans S. Janssens E. Chen Z. F. Silverans R. E. Schleyer P. R. Lievens P. Phys. Rev. Lett. 2004 92 (16), 163401. 10.1103/PhysRevLett.92.163401
28. Esenturk E. N. Fettinger J. Lam Y.-F. Eichhorn B. Angew. Chem. Int. Ed. 2004 43 (16), 2132. 10.1002/anie.200353287 (Pubitemid 39257790)
29. Esenturk E. N. Fettinger J. Eichhorn B. J. Am. Chem. Soc. 2006 128 (28), 9178. 10.1021/ja061842m (Pubitemid 44078999)
30. Schfer S. Schfer R. ChemPhysChem 2008 9 (13), 1925. 10.1002/cphc. 200800264
31. Chen D.-L. Tian W. Q. Lu W.-C. Sun C.-C. J. Chem. Phys. 2006 124 (15), 154313. 10.1063/1.2189224
32. Rajesh C. Majumder C. Chem. Phys. Lett. 2006 430 (1-3), 101. 10.1016/j.cplett.2006.08.117 (Pubitemid 44465876)
33. Rajesh C. Majumder C. J. Chem. Phys. 2008 128 (2), 024308. 10.1063/1.2814166
34. Dognon J.-P. Clavaguéra C. Pyykkö P. Angew. Chem. Int. Ed. 2007 46 (9), 1427. 10.1002/anie.200604198 (Pubitemid 46959988)
35. Dognon J.-P. Clavaguéra C. Pyykkö P. C. R. Chimie 2010 13 (6-7), 884. 10.1016/j.crci.2010.05.012
36. Chen X. Deng K. Liu Y. Tang C. Yuan Y. Hu F. Wu H. Huang D. Tan W. Wang X. Chem. Phys. Lett. 2008 462 (4-6), 275. 10.1016/j.cplett.2008.07.095
37. Pregosin P. S. Coord. Chem. Rev. 1982 44 (2), 247. 10.1016/S0010-8545(00) 80523-8
38. Pregosin P. S. Annu. Rep. NMR Spectrosc. 1986 17, 285. 10.1016/S0066-4103(08)60238-0
39. Pannell K. H. Rozell J. M. Cortez S. Kapoor R. Organometallics 1990 9 (4), 1322. 10.1021/om00118a070
40. Wrackmeyer B. Horchler K. Annu. Rep. NMR Spectrosc. 1990 22, 249. 10.1016/S0066-4103(08)60257-4
41. Wrackmeyer B. Annu. Rep. NMR Spectrosc. 2002 47, 1. 10.1016/S0066- 4103(02)47037-8
42. Dybowski C. Neue G. Prog. Nucl. Magn. Reson. Spectrosc. 2002 41 (3-4), 153. 10.1016/S0079-6565(02)00005-5 (Pubitemid 35437374)
43. Still B. M. Kumar P. G. A. Aldrich-Wright J. R. Price W. S. Chem. Soc. Rev. 2007 36 (4), 665. 10.1039/b606190g
44. Autschbach J. Zheng S. Annu. Rep. NMR Spectrosc. 2009 67, 1. 10.1016/S0066-4103(09)06701-5
45. Carr S. Colton R. Dakternieks D. J. Organomet. Chem. 1982 240 (2), 143. 10.1016/S0022-328X(00)82508-5
46. Balch A. L. Fung E. Y. Nagle J. K. Olmstead M. M. Rowley S. P. Inorg. Chem. 1993 32 (15), 3295. 10.1021/ic00067a017
47. Autschbach, J.; Ziegler, T. Relativistic Computation of NMR shieldings and Spin-Spin Coupling Constants. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M.; Harris, R. K., Eds.; John Wiley & Sons: Chichester, 2002; Vol.9.
48. Bühl, M. NMR of Transition Metal Compounds. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004.
49. Autschbach, J. The Calculation of NMR Parameters in Transition Metal Complexes. In Principles and Applications of Density Functional Theory in Inorganic Chemistry I; Vol.112; Kaltsoyannis, N.; McGrady, J. E., Eds.; Springer: Heidelberg., 2004.
50. Autschbach, J. Calculation of Heavy-Nucleus Chemical Shifts: Relativistic All-Electron Methods. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004.
51. Autschbach, J.; Ziegler, T. Relativistic Calculation of Spin-Spin Coupling Constants. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004.
52. Autschbach J. Coord. Chem. Rev. 2007 251 (13-14), 1796. 10.1016/j.ccr.2007.02.012
53. Bühl M. Annu. Rep. NMR Spectrosc. 2008 64, 77. 10.1016/S0066- 4103(08)00003-3
54. Rodriguez-Fortea A. Alemany P. Ziegler T. J. Phys. Chem. A 1999 103 (41), 8288. 10.1021/jp9912004
55. Lantto P. Romero R. H. Gómez S. S. Aucar G. A. Vaara J. J. Chem. Phys. 2006 125 (18), 184113. 10.1063/1.2378737 (Pubitemid 44749469)
56. Briand G. G. Smith A. D. Schatte G. Rossini A. J. Schurko R. W. Inorg. Chem. 2007 46 (21), 8625. 10.1021/ic700738w
57. Dmitrenko O. Bai S. Dybowski C. Solid State Nucl. Magn. Reson. 2008 34 (3), 186. 10.1016/j.ssnmr.2008.08.003
58. Edlund U. Lejon T. Pyykkö P. Venkatachalam T. K. Buncel E. J. Am. Chem. Soc. 1987 109 (20), 5982. 10.1021/ja00254a015
59. Kirpekar S. Sauer S. P. A. Theor. Chem. Acc. 1999 103, 146.
60. Enevoldsen T. Visscher L. Saue T. Jensen H. J. A. Oddershede J. J. Chem. Phys. 2000 112 (8), 3493. 10.1063/1.480504
61. Autschbach J. Ziegler T. J. Chem. Phys. 2000 113 (3), 936. 10.1063/1.481874
62. Filatov M. Cremer D. J. Chem. Phys. 2004 120 (24), 11407. 10.1063/1.1752876
63. Oprea C. I. Rinkevicius Z. Vahtras O. Agren H. Ruud K. J. Chem. Phys. 2005 123 (1), 014101. 10.1063/1.1947190 (Pubitemid 41037041)
64. Autschbach J. J. Chem. Phys. 2007 127 (12), 124106. 10.1063/1.2768363 (Pubitemid 47502649)
65. Autschbach J. J. Chem. Phys. 2008 129 (9), 094105. 10.1063/1.2969100
66. Moncho S. Autschbach J. J. Chem. Theory Comput. 2010 6 (1), 223. 10.1021/ct900535d
67. Gilbert T. M. Ziegler T. J. Phys. Chem. A 1999 103 (37), 7535. 10.1021/jp992202r
68. Autschbach J. Le Guennic B. J. Am. Chem. Soc. 2003 125 (44), 13585. 10.1021/ja0368047 (Pubitemid 37352140)
69. Autschbach J. Le Guennic B. Chem.-Eur. J. 2004 10 (10), 2581. 10.1002/chem.200305513
70. Le Guennic B. Matsumoto K. Autschbach J. Magn. Reson. Chem. 2004 42 (S1), S99. 10.1002/mrc.1450
71. Penka Fowe E. Belser P. Daul C. Chermette H. Phys. Chem. Chem. Phys. 2005 7 (8), 1732. 10.1039/b500574d (Pubitemid 40622320)
72. Koch K. R. Burger M. R. Kramer J. Westra A. N. Dalton Trans. 2006 (27), 3277. 10.1039/b605182k (Pubitemid 43993781)
73. Sterzel M. Autschbach J. Inorg. Chem. 2006 45 (8), 3316. 10.1021/ic052143y
74. Autschbach J. J. Chem. Phys. 2008 128 (16), 164112. 10.1063/1.2905235 (Pubitemid 351620503)
75. Autschbach J. Zheng S. Magn. Reson. Chem. 2008 46 (S1), S45. 10.1002/mrc.2289
76. Truflandier L. A. Autschbach J. J. Am. Chem. Soc. 2010 132 (10), 3472. 10.1021/ja9096863
77. Sutter K. Truflandier L. A. Autschbach J. ChemPhysChem 2011 12, 1448. 10.1002/cphc201000997
78. Truflandier L. A. Sutter K. Autschbach J. Inorg. Chem. 2011 50, 1723. 10.1021/ic1021746
79. Burger M. Kramer J. Chermette H. Koch K. R. Magn. Reson. Chem. 2010 48 (S1), S38. 10.1002/mrc.2607
80. Wasylishen, R. Characterization of NMR Tensors via Experiment and Theory. In Calculation of NMR and EPR Parameters. Theory and Applications; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: Weinheim, 2004.
81. van Lenthe E. Baerends E. J. Snijders J. G. J. Chem. Phys. 1993 99 (6), 4597. 10.1063/1.466059
82. te Velde G. Bickelhaupt F. M. Baerends E. J. Fonseca Guerra C. van Gisbergen S. J. A. Snijders J. G. Ziegler T. J. Comput. Chem. 2001 22 (9), 931. 10.1002/jcc.1056 (Pubitemid 32455733)
83. Baerends, E. J.; Autschbach, J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Chong, D. P.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Grüning, M.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; Osinga, V. P.; Patchkovskii, S.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swart, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. Amsterdam Density Functional, Theoretical Chemistry, Vrije Universiteit, Amsterdam. http://www.scm.com.
84. a Autschbach J. J. Chem. Phys. 2008 129 094105. 10.1063/1.2969100
85. b Autschbach J. J. Chem. Phys. 2009 130, 209901. (Erratum). 10.1063/1.313724
86. Autschbach J. ChemPhysChem 2009 10 (13), 2274. 10.1002/cphc.200900271
87. Autschbach J. Ziegler T. J. Chem. Phys. 2000 113 (21), 9410. 10.1063/1.1321310 (Pubitemid 32085120)
88. Autschbach J. Zurek E. J. Phys. Chem. A 2003 107 (24), 4967. 10.1021/jp0346559
89. Wolff S. K. Ziegler T. van Lenthe E. Baerends E. J. J. Chem. Phys. 1999 110 (16), 7689. 10.1063/1.478680
90. van Gisbergen S. J. A. Fonseca-Guerra C. Baerends E. J. J. Comput. Chem. 2000 21 (16), 1511. 10.1002/1096-987X(200012)21:16<1511::AID-JCC8>3.0. CO;2-C
91. Vosko S. H. Wilk L. Nusair M. Can. J. Phys. 1980 58 (8), 1200. 10.1139/p80-159
92. Perdew J. P. Burke K. Ernzerhof M. Phys. Rev. Lett. 1996 77 (18), 3865. 10.1103/PhysRevLett.77.3865
93. Zhang Y. Yang W. Phys. Rev. Lett. 1998 80 (4), 890. 10.1103/PhysRevLett. 80.890
94. Perdew J. P. Burke K. Ernzerhof M. Phys. Rev. Lett. 1998 80 (4), 891. 10.1103/PhysRevLett.80.891
95. Hammer B. Hansen L. B. Norskov J. K. Phys. Rev. B 1999 59 (11), 7413. 10.1103/PhysRevB.59.7413
96. Adamo C. Barone V. Chem. Phys. Lett. 1998 298 (1-3), 113. 10.1016/S0009-2614(98)01201-9
97. WebElements. http://www.webelements.com.
98. Klamt A. Schüürmann G. J. Chem. Soc., Perkin Trans. 2 1993 (5), 799. 10.1039/p29930000799
99. Pye C. C. Ziegler T. Theor. Chem. Acc. 1999 101, 396.
100. Zurek E. Pickard C. Autschbach J. J. Phys. Chem. A 2009 113 (16), 4117. 10.1021/jp810523x
101. McFarlane W. Rees N. H. J. Chem. Soc., Dalton Trans. 1990 (11): 3211. 10.1039/dt9900003211