Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion

Solid State Nuclear Magnetic Resonance

Volumn 53, Issue , 2013, Pages 13-19

  Wiegand, Thomas ^a   Eckert, Hellmut ^a   Grimme, Stefan ^b   Malberg, Jennifer ^c   Wolf, Robert ^c  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

^c UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

DFT chemical shift calculations; Dipolar NMR; Gold complex; Relativistic effects

Indexed keywords

AB INITIO CALCULATIONS; GOLD COMPLEXES; LOW-FREQUENCY SHIFT; RADIO FREQUENCIES; RELATIVISTIC EFFECTS; RESONANCE ASSIGNMENTS; SATURATION TRANSFER; SOLID-STATE NUCLEAR MAGNETIC RESONANCE;

CHEMICAL SHIFT; CROWN ETHERS; DENSITY FUNCTIONAL THEORY; FREQUENCY SHIFT KEYING; GOLD; GOLD COMPOUNDS; MAGNETIC RESONANCE SPECTROSCOPY; NEGATIVE IONS; RELATIVITY;

COBALT COMPOUNDS;

EID: 84878015826     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssnmr.2013.03.001     Document Type: Article

References (48)

1. F. Mathey Angew. Chem. Int. Ed. 42 2003 1578
2. M. Regitz Chem. Rev. 90 1990 191
3. A.C. Gaumont, and J.M. Denis Chem. Rev. 94 1994 1413
4. J.F. Nixon Coord. Chem. Rev. 145 1995 201
5. J. Malberg, T. Wiegand, H. Eckert, M. Bodensteiner, and R. Wolf Chem. Eur. J. 19 2013 2356
6. A.J. Carty, C.A. Fyfe, M. Lettinga, S. Johnson, and L.H. Randall Inorg. Chem. 28 1989 4120
7. K. Eichele, R.E. Wasylishen, J.F. Corrigan, N.J. Taylor, A.J. Carty, K.W. Feindel, and G.M. Bernard J. Am. Chem. Soc. 124 2002 1541
8. T. Wiegand, H. Eckert, S. Grimme, D. Hoppe, and M. Ruck Chem. Eur. J. 17 2011 8739
9. ADF, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, 〈http://www.scm.comâŒ, 2012.
10. G. te Velde, F.M. Bickelhaupt, E.J. Baerends, C. Fonseca Guerra, S.J.A. van Gisbergen, J.G. Snijders, and T. Ziegler J. Comput. Chem. 22 2001 931
11. C. Fonseca Guerra, J.G. Snijders, G. te Velde, and E.J. Baerends Theor. Chem. Acc. 99 1998 391
12. A.D. Becke J. Chem. Phys. 98 1993 5648
13. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
14. A.D. Becke Phys. Rev. A 38 1988 3098
15. J.P. Perdew Phys. Rev. B 34 1986 7406
16. M. Kaupp, M. Bühl, and V.G. Malkin Calculation of NMR and EPR Parameters 2004 Wiley-VCH
17. K.W. Feindel, and R.E. Wasylishen Can. J. Chem. 82 2004 27
18. E.v. Lenthe, A. Ehlers, and E.-J. Baerends J. Chem. Phys. 110 1999 8943
19. E.v. Lenthe, E.J. Baerends, and J.G. Snijders J. Chem. Phys. 99 1993 4597
20. E.v. Lenthe, E.J. Baerends, and J.G. Snijders J. Chem. Phys. 101 1994 9783
21. E.v. Lenthe, J.G. Snijders, and E.J. Baerends J. Chem. Phys. 105 1996 6505
22. A.E. Bennett, C.M. Rienstra, M. Auger, K.V. Lakshmi, and R.G. Griffin J. Chem. Phys. 103 1995 6951
23. D. Massiot, F. Fayon, M. Capron, I. King, S. Le Calvé, B. Alonso, J.O. Durand, B. Bujoli, Z. Gan, and G. Hoatson Magn. Reson. Chem. 40 2002 70
24. K. Marat, Spinworks 3.1.8, The University of Manitoba Winnipeg, Manitoba, Canada R3T 2N2, 2011.
25. L.B. Moran, J.K. Berkowitz, and J.P. Yesinowski Phys. Rev. B 45 1992 5347
26. Z. Zhang, J.H. Kennedy, and H. Eckert J. Am. Chem. Soc. 114 1992 5775
27. A.E. Bennett, J.H. Ok, and R.G. Griffin J. Chem. Phys. 96 1992 8624
28. A.E. Bennett, C.M. Rienstra, J.M. Griffiths, W. Zhen, P.T.L. Jr., and R.G. Griffin J. Chem. Phys. 108 1998 9463
29. J.C.C. Chan, and G. Brunklaus Chem. Phys. Lett. 349 2001 104
30. C. Vinod Chandran, P.K. Madhu, N.D. Kurur, and T. Bräuniger Magn. Reson. Chem. 46 2008 943
31. R. Ahlrichs, F. Furche, C. Hättig, TURBOMOLE, version 6.3, Universität Karlsruhe, 2009.
32. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel Chem. Phys. Lett. 162 1989 165
33. F. Weigend, and R. Ahlrichs Phys. Chem. Chem. Phys. 7 2005 3297
34. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss Theor. Chim. Acta 77 1990 123
35. O. Treutler, and R. Ahlrichs J. Chem. Phys. 102 1995 346
36. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs Chem. Phys. Lett. 240 1995 283
37. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs Theor. Chim. Acta 97 1997 119
38. E. Van Lenthe, and E.J. Baerends J. Comput. Chem. 24 2003 1142
39. R. Ditchfield Mol. Phys. 27 1974 789
40. A.K. Jameson, and C.J. Jameson Chem. Phys. Lett. 134 1987 461
41. E.W. Ainscough, G.A. Bowmaker, A.M. Brodie, G.H. Freeman, J.V. Hanna, P.C. Healy, W.T. Robinson, B.W. Skelton, M.E. Smith, A.N. Sobolev, and A.H. White Eur. J. Inorg. Chem. 2010 2044
42. J.W. Diesveld, E.M. Menger, H.T. Edzes, and W.S. Veeman J. Am. Chem. Soc. 102 1980 7935
43. G.A. Bowmaker, J.C. Dyason, P.C. Healy, L.M. Engelhardt, C. Pakawatchai, and A.H. White J. Chem. Soc., Dalton Trans. 1987 1089
44. E.M. Lane, T.W. Chapp, R.P. Hughes, D.S. Glueck, B.C. Feland, G.M. Bernard, R.E. Wasylishen, and A.L. Rheingold Inorg. Chem. 49 2010 3950
45. P.C. Healy, B.T. Loughrey, G.A. Bowmaker, and J.V. Hanna Dalton Trans. 2008 3723
46. K. Angermair, G.A. Bowmaker, E.N. de Silva, P.C. Healy, B.E. Jones, and H. Schmidbaur J. Chem. Soc., Dalton Trans. 1996 3121
47. S.J. Berners-Price, L.A. Colquhoun, P.C. Healy, K.A. Byriel, and J.V. Hanna J. Chem. Soc., Dalton Trans. 1992 3357
48. H.F. Dare, J.A.K. Howard, M.U. Pilotti, F.G.A. Stone, and J. Szameitat J. Chem. Soc., Dalton Trans. 1990 2263