Analyzing Pt chemical shifts calculated from relativistic density functional theory using localized orbitals: The role of Pt 5d lone pairs

Magnetic Resonance in Chemistry

Volumn 46, Issue SUPPL. 1, 2008, Pages

  Autschbach, Jochen ^a   Zheng, Shaohui ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; PLATINUM COMPOUNDS;

LOCALIZED MOLECULAR ORBITALS; LOCALIZED ORBITALS; LONE PAIR; NATURAL BOND ORBITAL; ORBITALS; PT COMPLEXES; RELATIVISTIC DENSITY FUNCTIONAL THEORY; SHIELDING TENSORS; SPIN ORBIT DENSITY FUNCTIONAL THEORIES; TWO-COMPONENT;

CHEMICAL SHIFT;

EID: 55249096011     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2289     Document Type: Article

References (75)

1. P. S. Pregosin, Coord. Chem. Rev. 1982, 44, 247.
2. P. S. Pregosin, Annu. Rep. NMR Spectrosc. 1986, 17, 285.
3. P. S. Pregosin (Ed). Transition Metal Nuclear Magnetic Resonance, Elsevier, Amsterdam, 1991.
4. G. W. Proctor, F. Yu, Phys. Rev. 1951, 81, 20.
5. A. v Zelevsky, Helv. Chim. Acta 1968, 51, 803.
6. B. M. Still, P. G. A. Kumar, J. R. Aldrich-Wright, W. S. Price, Chem. Soc. Rev. 2007, 36, 665.
7. J. R. L. Priqueler, I. S. Butler, F. D. Rochon, Appl. Spectrosc. Rev. 2006, 41, 185.
8. A. Pidcock, R. E. Richards, L. M. Venanzi, J. Chem. Soc. A 1968, 1970.
9. R. R. Dean, J. C. Green, J. Chem. Soc. A 1968, 3047.
10. P. L. Goggin, R. J. Goodfellow, S. R. Haddock, B. F. Taylor, I. R. H. Marshall, J. Chem. Soc., Dalton Trans. 1976, 459.
11. Y. Koie, S. Shinoda, Y. Saito, Inorg. Chem. 1981, 20, 4408.
12. Y. Koie, S. Shinoda, Y. Saito, Inorg. Nucl. Chem. Lett. 1981, 17, 147.
13. J. Autschbach, Calculation of heavy-nucleus chemical shifts: relativistic all-electron methods, in Calculation of NMR and EPR Parameters. Theory and Applications (Eds: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, Weinheim, 2004.
14. J. Autschbach, T. Ziegler, Relativistic calculation of spin-spin coupling constants, in Calculation of NMR and EPR Parameters. Theory and Applications (Eds: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, Weinheim, 2004.
15. M. Bühl, NMR of transitionmetal compounds, in Calculation of NMR and EPR Parameters. Theory and Applications (Eds: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, Weinheim, 2004, p. 421.
16. J. Autschbach, T. Ziegler, Relativistic computation of NMR shieldings and spin-spin coupling constants, in Encyclopedia of Nuclear Magnetic Resonance, vol. 9 (Eds: D. M. Grant, R. K. Harris), John Wiley & Sons, Chichester, 2002, p. 306.
17. J. Autschbach, The calculation of NMR parameters in transition metal complexes, in Principles and Applications of Density Functional Theory in Inorganic Chemistry I, Volume 112 of Structure and Bonding (Eds: N. Kaltsoyannis, J. E. McGrady), Springer, Heidelberg, 2004, p. 1.
18. M. Bühl, M. Kaupp, O. L. Malkina, V. G. Malkin, J. Comput. Chem. 1999, 20, 91.
19. M. Kaupp V. G. Malkin O. L. Malkina NMR of transition metal compounds, in Encyclopedia of Computational Chemistry (Ed: von Ragué Schleyer P.), John Wiley & Sons, Chichester, 1998, 1857.
20. J. Autschbach, Coord. Chem. Rev. 2007, 251, 1796.
21. E. P. Fowe, P. Belser, C. Daul, H. Chermette, Phys. Chem. Chem. Phys. 2005, 7, 1732.
22. K. R. Koch, M. R. Burger, J. Kramer, A. N. Westra, Dalton Trans. 2006, 3277.
23. T. M. Gilbert, T. Ziegler, J. Phys. Chem. A 1999, 103, 7535.
24. J. Autschbach, B. Le Guennic, Chem. Eur. J. 2004, 10, 2581.
25. B. Le Guennic, K. Matsumoto, J. Autschbach, Magn. Reson. Chem. 2004, 42, S99.
26. M. Sterzel, J. Autschbach, Inorg. Chem. 2006, 45, 3316.
27. M. Bühl, F. T. Mauschick, Phys. Chem. Chem. Phys. 2002, 4, 5508.
28. M. Bühl, F. T. Mauschick, F. Terstegen, B. Wrackmeyer, Angew. Chem. Int. Ed. 2002, 41, 2312.
29. M. Bühl, S. Grigoleit, H. Kabrede, F. T. Mauschick, Chem. Eur. J. 2006, 12, 477.
30. J. Autschbach, J. Chem. Phys. 2007, 127, 124106.
31. J. Autschbach, J. Chem. Phys. 2008, 128, 164112.
32. A. M. A. Boshaalaa, S. J. Simpson, J. Autschbach, S. Zheng, submitted for publication.
33. J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211.
34. A. E. Reed, F. Weinhold, J. Chem. Phys. 1985, 83, 1736.
35. F. Weinhold, Natural bond orbital methods, in Encyclopedia of Computational Chemistry (Ed: P. von Ragué Schleyer), John Wiley & Sons, Chichester, 1998, 1792.
36. M. Bühl, Chem. Eur. J. 1999, 5, 3514.
37. W. Kutzelnigg, Isr. J. Chem. 1980, 19, 193.
38. V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub, The calculation of NMR and ESR spectroscopy parameters using density functional theory, in Modern Density Functional Theory: A Tool for Chemistry, vol. 2 (Eds: Seminario J. M. Politzer P.), Elsevier, Amsterdam, 1995, p. 273.
39. J. A. Bohmann, F. Weinhold, T. C. Farrar, J. Chem. Phys. 1997, 104, 1173.
40. J. Autschbach, C. D. Igna, T. Ziegler, J. Am. Chem. Soc. 2003, 125, 1028.
41. J. Autschbach, B. Le Guennic, J. Chem. Educ. 2007, 84, 156.
42. S. J. Wilkens, W. M. Westler, J. L. Markley, F. Weinhold, J. Am. Chem. Soc. 2001, 123, 12026.
43. A. Ye, J. Autschbach, J. Chem. Phys. 2006, 125, 234101.
44. A. Ye, S. Patchkovskii, J. Autschbach, J. Chem. Phys. 2007, 127, 074104.
45. C. D. Cornwell, J. Chem. Phys. 1966, 44, 874.
46. C. J. Jameson, H. S. Gutowsky, J. Chem. Phys. 1964, 40, 1714.
47. J. B. Grutzner, Chemical shift theory. Orbital symmetry and charge effects on chemical shifts, Recent Advances in Organic NMR Spectroscopy, Norell Press, Landisville, 1987, pp. 17.
48. K. B. Wiberg, J. D. Hammer, K. W. Zilm, J. R. Cheeseman, J. Org. Chem. 1999, 64, 6394.
49. G. Schreckenbach, J. Chem. Phys. 1999, 110, 11936.
50. J. Khandogin, T. Ziegler, Spectrochim. Acta 1999, A 55, 607.
51. E. J. Baerends, J. Autschbach, A. Bérces, F. M. Bickelhaupt, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, M. van Faassen, L. Fischer, T. H. Fan, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, F. E. Harris, P. van den Hoek, C. R. Jacob, H. Jacobsen, L. Jensen, G. van Kessel, F. Kootstra, E. van Lenthe, D. A. McCormack, A. Michalak, J. Neugebauer, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T. A. Wesolowski, E. van Wezenbeek, G. Wiesenekker, S. Wolff, T. Woo, A. Yakovlev, T. Ziegler, ADF2007.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands. URL http://www.scm.com [Accessed: July 2008].
52. E. D. Glendening J. K. Badenhoop A. E. Reed J. E. Carpenter J. A. Bohmann C. M. Morales F. Weinhold NBO 5.0, Theoretical chemistry institute, University of Wisconsin, Madison, http://www.chem.wisc.edu/~nbo5, 2001.
53. S. K. Wolff, T. Ziegler, E. van Lenthe, E. J. Baerends, J. Chem. Phys. 1999, 110, 7689.
54. J. Autschbach, E. Zurek, J. Phys. Chem. A 2003, 107, 4967.
55. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597.
56. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1994, 101, 9783.
57. E. van Lenthe, A. Ehlers, E. J. Baerends, J. Chem. Phys. 1999, 110, 8943.
58. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 9410.
59. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 936.
60. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
61. A. Rodriguez-Fortea, P. Alemany, T. Ziegler, J. Phys. Chem. A 1999, 103, 8288.
62. G. te Velde, E. J. Baerends, J. Comput. Phys. 1992, 99, 84.
63. E. van Lenthe, E. J. Baerends, J. Comput. Chem. 2003, 24, 1142.
64. A. Klamt, J. Phys. Chem. 1996, 100, 3349.
65. C. C. Pye, T. Ziegler, Theor. Chem. Acc. 1999, 101, 396.
66. K. Matsumoto, S. Arai, M. Chen, W. Nakata, A. Nakai, S. H. Kinoshita, Inorg. Chem. 2005, 44, 8552.
67. M. Kaupp, O. L. Malkina, V. G. Malkin, P. Pyykkö, Chem. Eur. J. 1998, 4, 118.
68. S. K. Wolff, T. Ziegler, J. Chem. Phys. 1998, 109, 895.
69. P. Pyykkö, Chem. Phys. 1983, 74, 1.
70. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance, Academic Press, New York, 1978.
71. R. E. Moss, Advanced Molecular Quantum Mechanics, Chapman & Hall, London, 1973.
72. T. Helgaker, M. Jaszuński, K. Ruud, Chem. Rev. 1999, 99, 293.
73. J. Autschbach, T. Ziegler, Coord. Chem. Rev. 2003, 238/239, 83.
74. J. Autschbach, M. Seth, T. Ziegler, J. Chem. Phys. 2007, 126, 174103.
75. S. W. Sparks, P. D. Ellis, J. Am. Chem. Soc., 1986, 108, 3215.