Theoretical study of rhenium dinuclear complexes: Re-Re bonding nature and electronic structure

Journal of Physical Chemistry A

Volumn 110, Issue 31, 2006, Pages 9710-9717

  Saito, Ken ^a   Nakao, Yoshihide ^a   Sato, Hirofumi ^a   Sakaki, Shigeyoshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; COMPLEXATION; ELECTRONIC STRUCTURE; GROUND STATE; OXIDATION; PARAMAGNETISM;

BONDING INTERACTIONS; DINUCLEAR RHENIUM COMPLEXES; RE-RE BONDING; STABILIZATION ENERGIES;

RHENIUM COMPOUNDS;

EID: 33748257297     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp057558j     Document Type: Article

References (54)

1. (a) Cotton, F. A.; Harris, C. B. Inorg. Chem. 1965, 4, 330.
2. (b) Cotton, F. A. Inorg. Chem. 1965, 4, 334.
3. Brencic, J. V.; Cotton, F. A. Inorg. Chem. 1969, 8, 1.
4. Cotton, F. A.; Daniels, L.; Davison, A.; Orvig, C. Inorg. Chem. 1981, 20, 3051.
5. Cotton, F. A.; Bratton, W. K. J. Am. Chem. Soc. 1965, 87, 921.
6. Heath, G. A.; McGrady, J. E.; Raptis, R. G.; Willis, A. C. Inorg. Chem. 1996, 35, 6838.
7. Hauck, H. G.; Klingelhöfer, P.; Müller, U.; Dehnicke, K. Z. Anorg. Aug. Chem. 1984, 510, 180.
8. Baranov, A. I.; Khvorykh, G. V.; Troyanov, S. I. Z. Anorg. Allg. Chem. 1999, 625, 1240.
9. Kistenmacher, T. J.; Stucky, G. D. Inorg. Chem. 1971, 10, 122.
10. Wessel, G. J.; Ijdo, D. J. W. Acta Crystallogr. 1957, 10, 466.
11. Saillant, R.; Jackson, R. B.; Streib, W. E.; Folting, K.; Wentworth, R. A. D. Inorg. Chem. 1971, 10, 1453.
12. Watson, W. H., Jr.; Waser, J. Acta Crystallogr. 1958, 11, 689.
13. Beck, J.; K.-Buschbaum, M.; Wolf, F. Z. Anorg. Allg. Chem. 1999, 625, 975.
14. Khvorykh, G. V.; Troyanov, S. I.; Baranov, A. I.; Serov, A. A. Z. Anorg. Allg. Chem. 1998, 624, 1026.
15. Mucker, K.; Smith, G. S.; Johnson, Q. Acta Crystallogr. 1968, B24, 874.
16. Bursten, B. E.; Cotton, F. A.; Fanwick, P. E.; Stanley, G. G.; Walton, R. A. J. Am. Chem. Soc. 1983, 105, 2606.
17. Hay, P. J. J. Am. Chem. Soc. 1982, 104, 7007.
18. Blaudeau, J.-P.; Ross, R. B.; Pitzer, R. M. J. Phys. Chem. 1994, 98, 7123.
19. Gagliardi, L.; Roos, B. O. Inorg. Chem. 2003, 42, 1599.
20. (a) Cowman, C. D.; Gray, H. B. J. Am. Chem. Soc. 1973, 95, 8177.
21. (b) Trogler, W. C.; Gray, H. B. Acc. Chem. Res. 1978, 11, 1. 232.
22. (a) McGrady, J. E.; Stranger, R.; Lovell, T. J. Phys. Chem. A 1997, 101, 6265.
23. (b) McGrady, J. E.; Lovell, T.; Stranger, R. Inorg. Chem. 1997, 36, 3242.
24. (c) McGrady, J. E.; Stranger, R.; Lovell, T. Inorg. Chem. 1998, 37, 3802.
25. (d) Stranger, R.; Lovell, T. McGrady, J. E. Inorg. Chem. 1999, 38, 5510.
26. (e) Stranger, R.; Turner, A.; Delfs, C. D. Inorg. Chem. 2001, 40, 4093.
27. (f) Cavigliasso, G.; Stranger, R. Inorg. Chem. 2004, 43, 2368.
28. (g) Petrie, S.; Stranger, R. Inorg. Chem. 2004, 43, 2597.
29. (h) Cavigliasso, G.; Comba, P.; Stranger, R. Inorg. Chem. 2004, 43, 6734.
30. (i) Cavigliasso, G.; Stranger, R. Inorg. Chem. 2005, 44, 5081.
31. (a) Hirao, K. Chem. Phys. Lett. 1992, 190, 374.
32. (b) Hirao, K. Chem. Phys. Lett. 1992, 196, 397.
33. (c) Hirao, K. Int. J. Quantum Chem. Symp. 1992. 26, 517.
34. (a) Nakano, H. J. Chem. Phys. 1993, 99, 7983.
35. (b) Nakano, H. Chem. Phys. Lett. 1993, 207, 372.
36. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
37. (b) Becke, A. D. J. Phys. Chem. 1993, 98, 5648.
38. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
39. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
40. Couty, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359.
41. Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; G. Frenking. Chem. Phys. Lett. 1993, 208, 111.
42. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
43. Complexes 2a, 2b, and 3 were also investigated by the CAS-CI calculations here. These calculations present almost the same natural orbital populations as those of either CASSCF or SA-CASSCF calculation, indicating that the active spaces adapted here are reasonable; see Supporting Information Table S6, Scheme SI, and Scheme S2.
44. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Albert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
45. Nakano, H. MR2D, version 2.0; University of Tokyo: Tokyo, Japan, 1995.
46. 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.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; 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, L.; 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
47. (a) Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL, version 4.3; Scientific Computing: Manno, Switzerland, 2000-2002.
48. (b) Portmann, S.; Lüthi, H. P. CHIMIA 2000, 54, 766.
49. The bond order is defined in usual way: bond order = {(sum of the natural orbital populations of bonding orbitals) -(sum of the natural orbital populations of antibonding orbitals)}/2.
50. 2u states.
51. 18 It is likely that semiquantitatively reliable discussion is presented here about the stabilization energies by the σ, π, and δ bonding interactions, at least, because the spin-orbit coupling is mainly one-center interaction.
52. 1g states.
53. The energy stabilization of each state relative to the very long Re-Re distance (6.0 A) slightly increases upon going to basis II from basis I, suggesting that the basis set super position error would not be very large; see Figure SI and Table S7 in Supporting Information.
54. This is probably because the multiconfigurational nature is strong in this complex. The BS methods should be carefully applied to estimation of energy difference between the ground and low-energy excited states when they exhibit multiconfigurational nature.