Spin-spin coupling constants transmitted through Ir - H-H - N dihydrogen bonds

ChemPhysChem

Volumn 10, Issue 8, 2009, Pages 1247-1259

  Olejniczak, Malgorzata ^a   Pecul, Magdalena ^a  

^a UNIVERSITY OF WARSAW   (Poland)

Author keywords

Coordination chemistry; Density functional calculations; Hydrogen bonds; Iridium; NMR spectroscopy

Indexed keywords

ATOMS; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; HEAVY METALS; IRIDIUM; METAL COMPLEXES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SHIELDING; TENSORS;

BIFURCATED HYDROGEN BONDING; CO-ORDINATION CHEMISTRIES; COORDINATED COMPLEXES; INTRAMOLECULAR INTERACTIONS; NONRELATIVISTIC CALCULATIONS; SPIN-SPIN COUPLING CONSTANTS; STRUCTURE OF MOLECULES; ZEROTH-ORDER REGULAR APPROXIMATIONS;

HYDROGEN BONDS;

EID: 66749181168     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200800817     Document Type: Article

References (64)

1. P. R. Blake, J. B. Park, M. W. W. Adams, M. F. Summers, J. Am. Chem. Soc. 1992, 774,4931.
2. E. Perls, J. C. Lee, J. R. Rambo, O. Eisenstein, R. H. Crabtree, J. Am. Chem. Soc. 1995, 117,3485.
3. F. Cordier, S. Grzesiek, J. Am. Chem. Soc. 1999,121, 1601.
4. G. Cornilescu, J.-S. Hu, A. Bax, J. Am. Chem. Soc. 1999, 121, 2949.
5. J. Dingley, S. Grzesiek, J. Am. Chem. Soc. 1998, 120, 8293.
6. I. G. Shenderovich, S. H. Smirnov, G. S. Denisov, V. A. Gindin, N. S. GoIubev, A. Dunger, R. Reibke, S. Kirpekar, O. L. Malklna, H.-H. Limbach, Ber. Bunsen-Ges. 1998, 102, 422.
7. A. J. Dingley, J. E. Masse, R. D. Peterson, M. Barfield, J. Feigon, S. Grzesiek, J. Am. Chem. Soc. 1999,121, 6019.
8. N. S. Golubev, I. G. Shenderovich, S. N. Smirnov, G. S. Denisov, H.-H. Limbach, Chem. Eur. J. 1999, 5, 492.
9. M. Pecul, J. Sadlej In Computational Chemistry; Reviews of Current Trends (Ed.: J. Leszczynski) Vol.8, World Scientific, Singapore, 2003, 31-160.
10. S. Grzesiek, R. Cordler, V. Jaravlne, M. Barfield, Prog. Nucl. Magn. Reson. Spectrosc. 2004, 45, 275.
11. M. Barfield, J. Am. Chem. Soc. 2002, 124,4158.
12. H. J. Sass, R R-R Schmld, S. Grzesiek, J. Am. Chem. Soc. 2007, 129, 5898.
13. P. Bouf, V. Sychrovský, P. Maloň, J. Hanzlí ková, V. Baumruk, J. Pospíšek, M. Buděš ínský, J. Phys. Chem. A 2002, 106, 7321.
14. T. Heinz, O. Moreira, K. Pervushln, Helvetica Chimica Acta 2002, 85, 3984.
15. R Salvador, R. Wleczorek, J. J. Dannenberg, J. Phys. Chem. B 2007, 111, 2398.
16. R Salvador, N. Kobko, R. Wieczorek, J. J. Dannenberg, J. Am. Chem. Soc. 2004, 126, 14190.
17. V. Sychrovský, B. Schneider, R. Hobza, L. Židek, V. Sklenář, Phys. Chem. Chem. Phys. 2003, 5, 734.
18. J. E. Del Bene, S.A. Perera, R. J. Bartlett, Magn. Reson. Chem. 2001, 39, S109.
19. M. Barfield, A. J. Dingley, J. Feigon, S. Grzesiek, J. Am. Chem. Soc. 2001, 123,4014.
20. J. E. Del Bene R. J. Bartlett, J. Am. Chem. Soc. 2000, 122, 10480.
21. V. Sychrovský, J. Vacek, P. Hobza, L. Žldek, V. Sklenář, D. Cremer, J. Phys. Chem. B 2002, 106, 10242.
22. A. Bagno, G. Saielli, J. Am. Chem. Soc. 2007, 129,11360.
23. F. Fuster, B. Silvi, S. Berskl, Z. Latajka, J. Mol. Struct. 2000, 555, 75.
24. M. Guizado-Rodríguez, A. Ariza-Castolo, G. Merino, A. Vela, H. Noth, V. L. Bakhmutov, R. Contreras, J. Am. Chem. Soc. 2001,123, 9144.
25. Jr. J. C Lee, E. Perls, A. L. Rheingold, R. H. Crabtree, J. Am. Chem. Soc. 1994, 116, 11014.
26. P. L A. Popelier, J. Phys. Chem. A 1998, 102, 1873.
27. J. Lundell, S. Berskl, Z. Latajka, Phys. Chem. Chem. Phys. 2000, 2, 5521.
28. S. A. Kulkami, A. K. Srivastava, J. Phys. Chem. A 1999, 103, 2836.
29. R. Custelcean, J. E. Jackson, Chem. Rev. 2001, 101,1963.
30. S. J. Grabowski, Chem. Phys. Lett. 1999, 312, 542.
31. S. J. Grabowski, J. Phys. Chem. A 2000, 104, 5551.
32. S. J. Grabowski, J. Phys. Chem. A 2001, 105, 10739.
33. I. Alkorta, J. Elguero, O. Mo, M. Yáňez, J. E. Del Bene, J. Phys. Chem. A 2002, 106, 9325.
34. J. E. Del Bene, S.A. Perera, R. J. Bartlett, I. Alkorta, J. Elguero, O. Mo, M. Yanez, J. Phys. Chem. A 2002, 106, 9331.
35. H. Cybulski, M. Pecul, J. Sadlej, T. Helgaker, J. Chem. Phys. 2003, 119, 5094.
36. H. Cybulski, E. Tymíňska, J. Sadlej, ChemPhysChem 2006, 7, 629.
37. ADF2006.01, SCM, Theoretical Chemistry, Vrije Unlversiteit, Amsterdam, The Netherlands, 2006, http://www.scm.com.
38. R. M. Dickson, T. Zlegler, J. Phys. Chem. 1996, 100, 5286.
39. S. K. Wolff, T. Ziegler, E. van Lenthe, E. J. Baerends, J. Chem. Phys. 1999, 110, 7689.
40. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 936.
41. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 9410.
42. S. H. Vosko, L. WiIk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
43. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
44. Y. Zhang, W. Yang, Phys. Rev. Lett. 1998, 80, 890.
45. T. Helgaker, M. Jaszunski, M. Pecul, Prog. Nucl. Magn. Reson. Spectrosc 2008, 53, 249.
46. J. Autschbach in Calculation of NMR and EPR parameters. Theory and applications (Eds: M. Kaupp, M. Bühl, VG. MaIkIn), WNey-VCH, Welnheim, 2004, p.227.
47. J. Autschbach, T. Ziegler In Calculation of NMR and EPR parameters. Theory and applications (Eds: M. Kaupp, M. Bühl, V. G. Malkin), WileyVCH, Welnheim, 2004, p. 249.
48. J. Autschbach, T. Ziegler In Encyclopedia of Nuclear Magnetic Resonance, Vol.9, Advances in NMR (Eds.: D. M. Grant, R. K. Harris), John Wiley and Sons, Chichester, 2002, pp. 306-323.
49. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
50. J. R Perdew, Phys. Rev. B 1986, 33,8822.
51. J. R Perdew, Phys. Rev. B 1986, 34, 7406.
52. T. W. Keal, D. J.Tozer J. Chem. Phys. 2003, 119, 3015.
53. T. W. Keal, D. J. Tozer, T. Helgaker, Chem. Phys. Lett 2004, 397, 374.
54. J. Vaara, K. Ruud, O. Vahtras, J. Chem. Phys. 1999, 111, 2900.
55. J. Vaara, K. Ruud, O. Vahtras, J. Comput. Chem. 1999, 20,1314.
56. B. Le Guennic, S. Patchkovskii, J. Autschbach, J. Chem. Theory Comput. 2005, 7,601.
57. J. E. Del Bene, S. A. Perera, R. J. Bartlett, J. Am. Chem. Soc. 2000, 122, 3560.
58. Erik van Lenthe, Evert Jan Baerends, The Journal of Chemical Physics 2000, 112, 8279.
59. B. C. Mort, J. Autschbach, ChemPhysChem 2008, 9,159.
60. J. Vaara, O. L. Malkina, H. Stoll, V. G. Malkin, M. Kaupp, J. Chem. Phys. 2001, 774, 61.
61. M. Hada, H. Kaneko, H. Nakatsuji, Chem. Phys. Lett. 1996, 267, 7.
62. J. Chatt, R. S. Coffey, B. L. Shaw, J. Chem. Soc. 1965, 7391.
63. A. Antušek, M. Pecul, J. Sadlej, Chem. Phys. Lett. 2006, 427,281.
64. M. Jaszunski, Chem. Phys. Lett. 2004, 385,122.