Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging

Journal of the American Chemical Society

Volumn 128, Issue 31, 2006, Pages 10060-10072

  Mort, Brendan C ^a   Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SOFTWARE; HYDRIDES; ISOMERS; POTENTIAL ENERGY; QUANTUM THEORY; TRANSITION METAL COMPOUNDS;

DIHYDROGEN COMPLEXES; J-COUPLING SURFACES; QUANTUM CHEMISTRY; ZERO-POINT VIBRATIONAL CORRECTION;

HEAVY METAL COMPOUNDS;

BIS(DIMETHYLPHOSPHINO)METHANE; DIHYDROGEN COMPLEX; HYDROGEN; METAL DERIVATIVE; METAL HYDRIDE; METHANE; UNCLASSIFIED DRUG;

ARTICLE; COMPLEX FORMATION; COMPUTER PROGRAM; ELECTRIC POTENTIAL; ISOMERISM; MATHEMATICAL ANALYSIS; MATHEMATICAL PHENOMENA; QUANTUM CHEMISTRY; REACTION ANALYSIS; REPRODUCIBILITY; SPIN SPIN COUPLING CONSTANT; STATISTICAL SIGNIFICANCE; SURFACE PROPERTY; TEMPERATURE DEPENDENCE; VIBRATION; ZERO POINT CORRECTIONS;

EID: 33746911967     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0586236     Document Type: Article

References (47)

1. Kubas, G. J.; Ryan, R. R.; Swanson, B. I.; Vergamini, P. J.; Wasserman, H. J. J. Am. Chem. Soc. 1984, 106, 451-452.
2. Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601-636.
3. Heinekey, D. M.; Oldham, W. J. J. Chem. Rev. 1993, 93, 913-926.
4. Morris, R. H.; Jessop, P. G. Coord. Chem. Rev. 1992, 121, 155-289.
5. Kubas, G. J. Metal Dihydrogen and σ-Bond Complexes: Structure, Theory, and Reactivity; Kluwer: New York, 2001.
6. Gelabert, R.; Moreno, M.; Lluch, J. M.; Lledós, A. Organometallics 1997, 16, 3805-3814.
7. Eckert, J.; Webster, C. E.; Hall, M. B.; Albinati, A.; Venanzi, L. M. Inorg. Chim. Acta 2002, 330, 240-249.
8. Gelabert, R.; Moreno, M.; Lluch, J. M.; Lledós, A. J. Am. Chem. Soc. 1997, 119, 9840-9847.
9. Gelabert, R.; Moreno, M.; Lluch, J. M.; Lledós, A. J. Am. Chem. Soc. 1998, 120, 8168-8176.
10. Heinekey, D. M.; Lledós, A.; Lluch, J. M. Chem. Soc. Rev. 2004, 33, 175-452.
11. Kubas, G. J. J. Organomet. Chem. 2001, 635, 37-68.
12. Heinekey, D. M.; Luther, T. A. Inorg. Chem. 1996, 35, 4396-4399.
13. Maltby, P. A.; Schlaf, M.; Steinbeck, M.; Lough, A. J.; Morris, R. H.; Klooster, W. T.; Koetzle, T. F.; Srivastava, R. C. J. Am. Chem. Soc. 1996, 118, 5396-5407.
14. Hush, N. S. J. Am. Chem. Soc. 1997, 119, 1717-1719.
15. Gründemann, S.; Limbach, H. H.; Butkowsky, G.; Sabo-Etienne, S.; Chaudret, B. J. Phys. Chem. A 1999, 103, 4752-4754.
16. Gelabert, R.; Moreno, M.; Lluch, J. M.; Lledós, A.; Pons, V.; Heinekey, D. M. J. Am. Chem. Soc. 2004, 126, 8813-8822.
17. Bacskay, G. B.; Bytheway, I.; Hush, N. S. J. Am. Chem. Soc. 1996, 118, 3753-3756.
18. Gusev, D. G. J. Am. Chem. Soc. 2004, 126, 14249-14257.
19. Le Guennic, B.; Patchkovskii, S.; Autschbach, J. J. Chem. Theory Comput. 2005, 1, 601-611.
20. Ruden, T. A.; Lutnaes, O. B.; Helgaker, T.; Ruud, K. J. Chem. Phys. 2003, 118, 9572-9581.
21. Pons, V.; Heinekey, D. M. J. Am. Chem. Soc. 2003, 125, 8428-8429.
22. Gelabert, R.; Moreno, M.; Lluch, J. M.; Lledós, A.; Heinekey, D. M. J. Am. Chem. Soc. 2005, 127, 5632-5640.
23. Frisch, M. J. et al. Gaussian 03, Revision C.02; Gaussian, Inc., Wallingford, CT, 2004.
24. Mort, B. C.; Autschbach, J. J. Phys. Chem. A 2005, 109, 8617-8623.
25. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
27. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
28. Hollwarth, A.; Bohme, M.; Dapprich, S.; Ehlers, A. W.; Gobbi, A.; Jonas, V.; Kohler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 237-240.
29. Kutzelnigg, W.; Fleischer, U.; Schindler, M. The IGLO-Method: Ab Initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities. In NMR Basic Principles and Progress, Vol. 23; Diehl, P.; Fluck, E.; Gunther, H.; Kosfeld, R.; Seelig, J., Eds.; Springer-Verlag: Heidelberg, Germany, 1990.
30. Extensible Computational Chemistry Environment Basis Set Database. URL http://www.emsl.pnl.gov/forms/basisform.html.
31. Sychrovsky, V.; Gräfenstein, J.; Cremer, D. J. Chem. Phys. 2000, 113, 3530-3547.
32. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675.
33. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
34. Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F., Vignale, G., Das, M. P., Eds.; Plenum: New York, 1998.
35. Harris, R. K. In Encyclopedia of Nuclear Magnetic Resonance; Grant, D. M., Harris, R. K., Eds.; John Wiley & Sons: Chichester, 1996; Vol. 5.
36. WebElements, URL http://www.webelements.com.
37. Heinekey, D. M.; Millar, J. M.; Koetzle, T. F.; Payne, N. G.; Zilm, K. W. J. Am. Chem. Soc. 1990, 112, 909-919.
38. Heinekey, D. M.; Hinkle, A. S.; Close, J. D. J. Am. Chem. Soc. 1996, 118, 5353-5361.
39. Heinekey, D. M. Private communication.
40. Autschbach, J. The calculation of NMR parameters in transition metal complexes. In Principles and Applications of Density Functional Theory in Inorganic Chemistry I; Kaltsoyannis, N., McGrady, J. E., Eds.; Springer: Heidelberg, 2004; Vol. 112.
41. Hasegawa, T.; Li, Z.; Parkin, S.; Hope, H.; McMullan, R. K.; Koetzle, T. F.; Taube, H. J. Am. Chem. Soc. 1994, 116, 4352-4356.
42. Wilson, R. D.; Koetzle, T. F.; Hart, D. W.; Kvick, A.; Tipton, D. L.; Bau, R. J. Am. Chem. Soc. 1977, 99, 1775-1781.
43. Heinekey, D. M. J. Am. Chem. Soc. 1991, 113, 6074-6077.
44. Gusev, D.; Llamazares, A.; Artus, G.; Jacobsen, H.; Berke, H. Organometallics 1999, 18, 75-89.
45. Gusev, D. G. Private communication.
46. Klooster, W. T.; Koetzle, T. F.; Jia, G.; Fong, T. P.; Morris, R. H.; Albinati, A. J. Am. Chem. Soc. 1994, 116, 7677-7681.
47. Law, J. K.; Mellows, H.; Heinekey, D. M. J. Am. Chem. Soc. 2002, 124, 1024-1030.