Bonding nature of open-lantern-type dinuclear Cr(II) complexes. theoretical study with the MRMP2 method

Journal of Physical Chemistry A

Volumn 113, Issue 13, 2009, Pages 3202-3209

  Kurokawa, Yusaku I ^a   Nakao, Yoshihide ^a   Sakaki, Shigeyoshi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISTANCES; BOND ORDERS; BONDING NATURES; BONDING ORBITALS; CAS-SCF; DINUCLEAR; DYNAMICAL CORRELATIONS; EXPERIMENTAL VALUES; M-O BONDS; MRMP2 METHODS; MULTIPLE BONDS; NON-DYNAMICAL CORRELATION EFFECTS; NONDYNAMICAL CORRELATIONS; OVERLAP INTEGRALS; THEORETICAL STUDIES;

CHEMICAL BONDS; CHROMIUM COMPOUNDS; MOLECULAR ORBITALS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; SILICON; WAVE FUNCTIONS;

CHROMIUM;

EID: 63849333340     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809597m     Document Type: Article

References (67)

1. Cotton, F. A.; Harris, C. B. Inorg. Chem. 1965, 4, 330.
2. Cotton, F. A. Inorg. Chem. 1965, 4, 334.
3. (a). Roos, B. O. Adv. Chem. Phys. 1987, 399.
4. (b). Andersson, K.; Malmqvist, P. A.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
5. (a). Hirao, K. Chem. Phys. Lett. 1992,190, 374.
6. (b). Hirao, K. Chem. Phys. Lett. 1992, 196, 397.
7. Nakano, H. J. Chem. Phys. 1993, 99, 7983.
8. Goodgame, M. M.; Goddard, W. A., III. J. Phys. Chem. 1981, 85, 215.
9. (a). Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
10. (b). Andersson, K.; Roos, B. O.; Malmqvist, P.-A.; Widmark, P.-O. Chem. Phys. Lett. 1994, 230, 391.
11. Roos, B. O.; Andersson, K. Chem. Phys. Lett. 1995, 245, 215.
12. Edgecombe, K. E.; Becke, A. D. Chem. Phys. Lett. 1995, 244, 427.
13. (e). Thomas, E. J.; Murray, J. S.; O'Connor, C. J.; Politzer, P. J. Mol. Struct. (Theochem) 1999, 487, 177.
14. (f). Barden, C. J.; Rienstra-Kiracofe, J. C; Schaefer, H. F. J. Chem. Phys. 2000, 113, 690.
15. (g). Angell, C.; Cimiraglia, R.; Malrieu, J.-P. J. Chem. Phys. 2002, 117, 9138.
16. (h). Celani, P.; Stoll, H.; Werner, H.-J.; Knowles, P. J. Mol. Phys. 2004,102, 2369.
17. Roos, B. O.; Borin, A. C; Gagliardi, L. Angew. Chem., Int. Ed. Engl. 2007, 46, 1469.
18. Nguyen, T.; Sutton, A. D.; Brynda, M.; Fettinger, J. C; Long, G. J.; Power, P. P. Science 2005, 310, 844.
19. Landis, C. R.; Weinhold, F. J. Am. Chem. Soc. 2006, 128, 7335.
20. Merino, G.; Donald, K. J.; D'Acchioli, J. S.; Hoffmann, R. J. Am. Chem. Soc. 2007, 129, 15295.
21. Brynda, M.; Gagliardi, L.; Widmark, P.-O.; Power, P. P.; Roos, B. O. Angew. Chem., Int. Ed. Engl. 2006, 45, 3804.
22. Hsu, C.-W.; Yu, K. J.-S.; Yen, C.-H.; Lee, G.-H.; Wang, Y.; Tsai, Y.-C. Angew. Chem., Int. Ed. Engl. 2008, 47, 9933.
23. (a). Cotton, F. A.; Extine, M.; Rice, G. W. Inorg. Chem. 1978, 17, 176.
24. (b). Cotton, F. A.; Murillo, C. A.; Walton, R. A. Multiple Bond between Metal Atoms, 3rd. ed.; Springer, Berlin, 2005.
25. (a). Mashima, K.; Tanaka, M.; Tani, K.; Nakamura, A.; Takeda, S.; Mori, W.; Yamaguchi, K. J. Am. Chem. Soc. 1997, 119, 4307.
26. (b). Nishino, M.; Yamanaka, S.; Yoshioka, Y.; Yamaguchi, K. J. Phys. Chem. A 1997,101, 705.
27. Nishino, M.; Yoshioka, Y.; Yamaguchi, K.; Mashima, K.; Tani, K.; Nakamura, A. Bull. Chem. Soc. Jpn. 1998, 71, 99.
28. de Mello, P. C; Edwards, W. D.; Zerner, M. C. J. Am. Chem. Soc. 1982, 104, 1440.
29. (a). Hao, S.; Gambarotta, S.; Bensimon, C. J. Am. Chem. Soc. 1992, 114, 3556.
30. (b). Edema, J. J. H.; Gambarotta, S.; Bolhuis, F. V.; Spek, A. L. J. Am. Chem. Soc. 1989, 111, 2142.
31. Edema, J. J. H.; Gambarotta, S.; Meetsma, A.; Bolhuis, F. V.; Spek, A. L.; Smeets, W. J. J. Inorg. Chem. 1990, 29, 2147.
32. Hao, S.; Song, J.-L; Berno, P.; Gambarotta, S. Organometallics 1994, 13, 1326.
33. (e). Edema, J. J. H.; Gambarotta, S.; van der Sluis, P.; Smeets, W. J. J.; Spec, A. L. Inorg. Chem. 1989, 28, 3782.
34. (f). Hao, S.; Gambarotta, S.; Bensimon, C; Edema, J. J. H. Inorg. Chim. Acta 1993, 213, 65.
35. Li, S.; King, R. B.; Schaefer, H. F., III. J. Phys. Chem. A. 2004, 108, 6879.
36. Becke, F.; Wiegeleben, P.; Ruffer, T.; Wagner, C; Boese, R.; Blaser, D.; Steinborn, D. Organometallics 1998, 17, 475.
37. Losada, J.; Alvarez, S.; Novoa, J. J.; Mota, F.; Hoffmann, R.; Silvestre, J. J. Am. Chem. Soc. 1990, 112, 8998.
38. Brauer, D. J.; Krueger, C. Inorg. Chem. 1976, 15, 2511.
39. Ziegler, T. J. Am. Chem. Soc. 1985, 107, 4453.
40. (a). Mitschler, A.; Rees, B.; Wiest, R.; Benard, M. J. Am. Chem. Soc. 1982, 104, 7501.
41. (b). Benard, M. J. Am. Chem. Soc. 1978, 100, 2354.
42. Manning, M. C; Trogler, W. C. J. Am. Chem. Soc. 1983, 105, 5311.
43. Lichtenberger, D. L.; Lynn, M. A.; Chisholm, M. H. J. Am. Chem. Soc. 1999, 121, 12167.
44. El-Kadri, O. M.; Heeg, M. J.; Winter, C. H. Inorg. Chem. 2006, 45, 5278.
45. Chang, H. C; Li, J. T.; Wang, C. C; Lin, T. W.; Lee, H. C; Lee, G. H.; Peng, S. M. Eur. J. Inorg. Chem. 1999, 8, 1243.
46. Morse, P. M.; Spencer, M. D.; Wilson, S. R.; Girolami, G. S. Organometallics 1994, 13, 1646.
47. Garner, C. D.; Senior, R. G.; King, T. J. J. Am. Chem. Soc. 1976, 98, 3526.
48. Sadique, A. R.; Heeg, M. J.; Winter, C. H. J. Am. Chem. Soc. 2003, 125, 1114.
49. (a). Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
50. (b). Lee, C; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
51. Saito, K.; Nakao, Y.; Sato, H.; Sakaki, S. J. Phys. Chem. A 2006, 110, 9710.
52. Blaudeau, J.-P.; Ross, R. B.; Pitzer, R. M. J. Phys. Chem. 1994, 98, 7123.
53. Dapprich, S.; Komaromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. (Theochem) 1999, 461, 1.
54. (a). Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
55. (b). Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Phys. Chem. 1987, 86, 866.
56. Sekiguchi, A.; Kinjo, R.; Ichinohe, M. Science 2004, 305, 1755.
57. Frisch, M. J.; Pople J. A.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
58. Schmidt, M. W.; et al. J. Comput. Chem. 1993, 14, 1347.
59. s symmetry with reflection mirror being on the C-Cr-Cr-C plane (Supporting Information Figure S3). This geometry is considerably different from that of real complex. We carried out preliminary examination with the geometry of Ml shown in Figure 1, because the imaginary frequency is very small, and moreover PESs of Ml are essentially the same as those of Rl.
60. Cotton, F. A.; Hillard, E. A.; Murillo, C. A. J. Am. Chem. Soc. 2003, 123, 2026.
61. Li, Q.-S.; Zhang, X.; Xie, Y.; King, R. B.; Schaefer, H. F. J. Am. Chem. Soc. 2007, 129, 3433.
62. In CASSCF calculation, the orbital energy is not defined. The large occupation number corresponds, in general, to the low energy of the canonical orbital which is the main contributor of the natural orbital.
63. (a). Pou-Amerigo, R.; Merchan, M.; Nebot-Gil, I.; Widmark, P.-O.; Roos, B. O. Theor. Chim. Acta. 1995, 92, 149.
64. (b). Widmark, P.-O.; B.; Joakim, Persson; Roos, B. O. Theor. Chim. Acta 1991, 79, 419.
65. Huzinaga, S. Gaussian basis sets for molecular calculations; Elsevier Science Publishing Company, Inc.: New York, 1984.
66. Wang, Y.; Xie, Y.; Wei, P.; King, R. B.; Schaefer, H. F.; Schleyer, P. v. R.; Robinson, G. H. Science 2008, 321, 1069.
67. Frenking, G.; Frohlich, N. Chem. Rev. 2000, 100, 111.