Nitrogen activation via three-coordinate molybdenum complexes: Comparison of density functional theory performance with wave function based methods

Journal of Physical Chemistry A

Volumn 109, Issue 30, 2005, Pages 6762-6772

  Graham, David C ^a   Beran, Gregory J O ^b   Head Gordon, Martin ^b   Christian, Gemma ^c   Stranger, Robert ^c   Yates, Brian F ^a  

^a UNIVERSITY OF TASMANIA   (Australia)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); MOLYBDENUM COMPLEXES; NITROGEN ACTIVATION; WAVE FUNCTIONS;

ACTIVATION ANALYSIS; CORRELATION METHODS; CURRENT DENSITY; ELECTRONS; GROUND STATE; MAGNETIC SUSCEPTIBILITY; NITROGEN; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SURFACE PROPERTIES;

MOLYBDENUM COMPOUNDS;

EID: 23844558107     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp044217h     Document Type: Article

References (75)

1. Burgess, B. K.; Lowe, D. J. Chem. Rev. 1996, 96, 2983-3011.
2. Howard, J. B.; Rees, D. C. Chem. Rev. 1996, 96, 2965-2982.
3. Leigh, G. J. Science 1998, 279, 506-507.
4. Hidai, M. Coord. Chem. Rev. 1999, 186, 99-108.
5. Fryzuk, M. D.; Johnson, S. A. Coord. Chem. Rev. 2000, 200, 379-409.
6. Hidai, M.; Mizobe, Y. Pure Appl. Chem. 2001, 73, 261-263.
7. Schrock, R. R. Chem. Commun. 2003, 2389-2391.
8. Fryzuk, M. D. Chem. Rec. 2003, 3, 2-11.
9. Shaver, M. P.; Fryzuk, M. D. Adv. Synth. Catal. 2003, 345, 1061-1076.
10. MacKay, B. A.; Fryzuk, M. D. Chem. Rev. 2004, 104, 385-401.
11. Laplaza, C. E.; Cummins, C. C. Science 1995, 268, 861-863.
12. Laplaza, C. E.; Davis, W. M.; Cummins, C. C. Angew. Chem., Int. Ed. Engl. 1995, 34, 2042-2044.
13. Laplaza, C. E.; Johnson, M. J. A.; Peters, J. C.; Odom, A. L.; Kim, E.; Cummins, C. C.; George, G. N.; Pickering, I. J. J. Am. Chem. Soc. 1996, 118, 8623-8638.
14. Cummins, C. C. Chem. Commun. 1998, 1777-1786.
15. Laplaza, C. E.; Odom, A. L.; Davis, W. M.; Cummins, C. C.; Protasiewicz, J. D. J. Am. Chem. Soc. 1995, 117, 4999-5000.
16. Predictions based on Raman spectral data estimate the N-N bond length in the same complex to be 1.23 Å.
17. Cui, Q.; Musaev, D. G.; Svensson, M.; Sieber, S.; Morokuma, K. J. Am. Chem. Soc. 1995, 117, 12366-12367.
18. Neyman, K. M.; Nasluzov, V. A.; Hahn, J.; Landis, C. R.; Rosch, N. Organometallics 1997, 16, 995-1000.
19. Hahn, J.; Landis, C. R.; Nasluzov, V. A.; Neyman, K. M.; Rosch, N. Inorg. Chem. 1997, 36, 3947-3951.
20. Johnson, A. R.; Davis, W. M.; Cummins, C. C.; Serron, S.; Nolan, S. P.; Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1998, 120, 2071-2085.
21. Khoroshun, D. V.; Musaev, D. G.; Morokuma, K. Organometallics 1999, 18, 5653-5660.
22. Khoroshun, D. V.; Musaev, D. G.; Morokuma, K. Mol. Phys. 2002, 100, 523-532.
23. Christian, G.; Driver, J.; Stranger, R. Faraday Discuss. 2003, 124, 331-341.
24. Roos, B. O.; Siegbahn, P. E. M.; Eisenstein, O.; Perutz, R. N.; McGrady, G. S.; Deeth, R. J.; Bandeira, N. A. G.; Green, J. C.; Meuwly, M.; Harvey, J. N.; Drummond, M. L.; Jensen, K. P.; Richardson, N. A.; Frenking, G.; Bursten, B. E.; Schaefer, H. F.; Hay, P. J.; Costuas, K.; Christian, G.; Stranger, R.; Kaltsoyannis, N.; Meier, R. J.; Ziegler, T. Faraday Discuss. 2003, 124, 343-352.
25. Cherry, J. P. F.; Johnson, A. R.; Baraldo, L. M.; Tsai, Y. C.; Cummins, C. C.; Kryatov, S. V.; Rybak-Akimova, E. V.; Capps, K. B.; Hoff, C. D.; Haar, C. M.; Nolan, S. P. J. Am. Chem. Soc. 2001, 123, 7271-7286.
26. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
29. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
30. Ziegler, T. Chem. Rev. 1991, 91, 651-667.
31. Eriksson, L. A.; Pettersson, L. G. M.; Siegbahn, P. E. M.; Wahlgren, U. J. Chem. Phys. 1995, 102, 872-878.
32. Ricca, A.; Bauschlicher, C. W. Theor. Chim. Acta 1995, 92, 123-131.
33. Siegbahn, P. E. M. Adv. Chem. Phys. 1996, 93, 333-387.
34. Torrent, M.; Sola, M.; Frenking, G. Chem. Rev. 2000, 100, 439-493.
35. Niu, S. Q.; Hall, M. B. Chem. Rev. 2000, 100, 353-405.
36. Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48-55.
37. Khoroshun, D. V.; Musaev, D. G.; Vreven, T.; Morokuma, K. Organometallics 2001, 20, 2007-2026.
38. Khavrutskii, I. V.; Musaev, D. G.; Morokuma, K. Inorg. Chem. 2003, 42, 2606-2621.
39. Cavallo, L.; Jacobsen, H. J. Phys. Chem. A 2003, 107, 5466-5471.
40. Khavrutskii, I. V.; Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 2003, 125, 13879-13889.
41. Khavrutskii, I. V.; Rahim, R. R.; Musaev, D. G.; Morokuma, K. J. Phys. Chem. B 2004, 108, 3845-3854.
42. Jacobsen, H.; Cavallo, L. Phys. Chem. Chem. Phys. 2004, 6, 3747-3753.
43. Salomon, O.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 4729-4737.
44. Crawford, T. D.; Stanton, J. F.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 1997, 107, 10626-10632.
45. Dunietz, B. D.; Head-Gordon, M. J. Phys. Chem. A 2003, 107, 9160-9167.
46. Byrd, E. F. C.; Sherrill, C. D.; Head-Gordon, M. J. Phys. Chem. A 2001, 105, 9736-9747.
47. Barnes, L. A.; Lindh, R. Chem. Phys. Lett. 1994, 223, 207-214.
48. Jensen, F. Chem. Phys. Lett. 1990, 169, 519-528.
49. Sherrill, C. D.; Lee, M. S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 302, 425-430.
50. Cohen, R. D.; Sherrill, C. D. J. Chem. Phys. 2001, 114, 8257-8269.
51. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
52. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910-1918.
53. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
54. Sherrill, C. D.; Krylov, A. I.; Byrd, E. F. C.; Head-Gordon, M. J. Chem. Phys. 1998, 109, 4171-4181.
55. Chiles, R. A.; Dykstra, C. E. J. Chem. Phys. 1981, 74, 4544.
56. Beran, G. J. O.; Gwaltney, S. R.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2003, 5, 2488-2493.
57. Gwaltney, S. R.; Head-Gordon, M. Chem. Phys. Lett. 2000, 323, 21-28.
58. Gwaltney, S. R.; Head-Gordon, M. J. Chem. Phys. 2001, 115, 2014-2021.
59. Krylov, A. I. Chem. Phys. Lett. 2001, 338, 375-384.
60. Levchenko, S. V.; Krylov, A. I. J. Chem. Phys. 2004, 120, 175-185.
61. Slipchenko, L. V.; Krylov, A. I. J. Chem. Phys. 2002, 117, 4694-4708.
62. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A., Gaussian 03, Revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003
63. Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y. H.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. J. Comput. Chem. 2000, 21, 1532-1548.
64. Dunning, T. H.; Hay, P. J. Modem Theoretical Chemistry; Plenum: New York, 1976; Vol. 3.
65. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
66. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
67. Incorporating the LANL2 ECP, uncontracted and well-tempered extensions to the s-, p-, and d-functions of LANL2DZ along with an even scaling rule extension of the f-function recommended by Frenking and co-workers (Ehlers, A. W.; Bohme, M.; Dapprich, S.; Gobbi, A.; Hollwarth, A.; Jonas, V.; Kohler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111-114) on molybdenum and the 6-311+G(2d,p) basis set on all other atoms. The complete basis set can be found in the Supporting Information.
68. Salter, E. A.; Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1987, 87, 502-509.
69. Ruden, T. A.; Helgaker, T.; Jørgensen, P.; Olsen, J. J. Chem. Phys. 2004, 121, 5874-5884.
70. Christian, G.; Stranger, R.; Graham, D. C.; Yates, B. F. Dalton Trans. 2005, 5, 962-968.
71. O'Donoghue, M. B.; Zanetti, N. C.; Davis, W. M.; Schrock, R. R. J. Am. Chem. Soc. 1997, 119, 2753-2754.
72. Tsai, Y. C.; Cummins, C. C. Inorg. Chim. Acta 2003, 345, 63-69.
73. Graham, D. C.; Yates, B. F.; Stranger, R.; Christian, G. Manuscript in preparation.
74. Quinonero, D.; Musaev, D. G.; Morokuma, K. Inorg. Chem. 2003, 42, 8449-8455.
75. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem., Quantum Chem. Symp. 1989, 23, 199-207.