Electronic structures of PdII dimers

Inorganic Chemistry

Volumn 49, Issue 4, 2010, Pages 1801-1810

  John E Bercaw, ^a   Alec C Durrell, ^a   Gray, Harry B ^a   Green, Jennifer C ^b   Nilay Hazari, ^a,c   Labinger, Jay A ^a   Jay R Winkler, ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77249086166     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic902189g     Document Type: Article

References (60)

1. (a) Cotton, F. A. Inorg. Chem. 1998, 37, 5710
2. (b) Cotton, F. A.; Murillo, C. A.; Bochmann, M. Advanced Inorganic Chemistry, 6th ed.; John Wiley & Sons: New York, 1999; pp 647-652
3. (a) Mann, K. R.; Gordon, J. G.; Gray, H. B. J. Am. Chem. Soc. 1975, 97, 3553
4. (b) Mann, K. R.; Gray, H. B. Adv. Chem. Ser. 1979, 173, 225
5. (c) Rice, S. F.; Milder, S. J.; Goldbeck, R. A.; Kliger, D. S.; Gray, H. B. Coord. Chem. Rev. 1982, 43, 349
6. (a) Osborn, R. S.; Rogers, D. J. Chem. Soc., Dalton Trans. 1974, 1002
7. (b) Connick, W. B.; Marsh, R. E.; Schaefer, W. P.; Gray, H. B. Inorg. Chem. 1997, 36, 913
8. Carr, N.; Crossley, J. G.; Dent, A. J.; Gouge, J. R.; Greaves, G. N.; Jarrett, P. S.; Orpen, A. G. J. Chem. Soc., Chem. Commun. 1990, 11369.
9. (a) Novoa, J. J.; Aullon, G.; Alemany, P.; Alvarez, S. J. Am. Chem. Soc. 1995, 117, 7169
10. (b) Aullón, G.; Alvarez, S. Chem.; Eur. J. 1997, 3, 655
11. Roundhill, D. M.; Gray, H. B.; Che, C.-M. Acc. Chem. Res. 1989, 22, 55.
12. (a) Che, C.-M.; Butler, L. G.; Gray, H. B. J. Am. Chem. Soc. 1981, 103, 7796
13. (b) Fordyce, W. A.; Brummer, J. G.; Crosby, G. A. J. Am. Chem. Soc. 1981, 103, 7061
14. Kalsbeck, W. A.; Grover, N.; Thorp, H. H. Angew. Chem., Int. Ed. 1991, 30, 1517.
15. (a) Yip, H.-K.; Lai, T.-F.; Che, C.-M. J. Chem. Soc., Dalton Trans. 1991, 1639
16. (b) Xia, B.-H.; Che, C.-M.; Zhou, Z.-Y. Chem.; Eur. J. 2003, 9, 3055
17. (c) Pan, Q.-J.; Zhang, H.-X.; Zhou, X.; Fu, H.-G.; Yu, H.-T. J. Phys. Chem. A 2007, 111, 287
18. (d) Clement, S.; Aly, S. M.; Bellows, D.; Fortin, D.; Strohmann, C.; Guyard, L.; Abd-El-Aziz, A. S.; Knorr, M.; Harvey, P. D. Inorg. Chem. 2009, 9, 4118
19. Bondi, A. J. Phys. Chem. 1964, 68, 441.
20. Cotton, F. A.; Matusz, M.; Poli, R.; Feng, X. J. Am. Chem. Soc. 1988, 110, 1144.
21. Bercaw, J. E.; Day, M. W.; Golisz, S. R.; Hazari, N.; Henling, L. M.; Labinger, J. A.; Schofer, S. J.; Virgil, S. Organometallics 2009, 28, 5017.
22. (a) Powers, D. C.; Ritter, T. Nat. Chem. 2009, 1, 302
23. (b) Deprez, N. R.; Sanford, M. S. J. Am. Chem. Soc. 2009, 131, 11234
24. (a) Thu, H.-Y.; Yu, W.-Y.; Che, C.-M. J. Am. Chem. Soc. 2006, 128, 9048
25. (b) Dinc-er, M.; Özdemir, N.; Günay, M. E.; Cetinkaya, B. Acta Crystallogr. Sect. E: Struct. Rep. Online 2008, E64, m381(b)
26. The two previously reported structures of 1 are polymorphs.14 In this paper, we report a low temperature structure (100 K) of 1, which is the same polymorph as reported by Dinc-er and co-workers.14b For the sake of accurate comparison with other compounds reported here, we use the geometrical parameters from our structure in further discussions.
27. Aiello, I.; Crispini, A.; Ghedini, M.; La Deda, M.; Barigelletti, F. Inorg. Chim. Acta 2000, 308, 121.
28. Janiak, C. J. Chem. Soc., Dalton Trans. 2000, 3885.
29. Craig, C. A.; Watts, R. J. Inorg. Chem. 1989, 28, 309.
30. Mann, K. R.; Hill, M. G. Catal. Lett. 1991, 11, 341.
31. Ivanov, M. A.; Puzyk, M. V. Opt. Spectrosc. 2001, 91, 927.
32. Kim, C. D.; Pillet, S.; Wu, G.; Fullagar, W. K.; Coppens, P. Acta Crystallogr., Sect. A: Found. Crystallogr. 2002, 58, 133.
33. (a) Advances in separation techniques have opened the way for more rigorous investigations of the excited state properties of stereoisomers of organic and inorganic compounds, see: Typically, optical isomers have shown minimal differences in excited state behavior, see(a): Keene, F. R. Coord. Chem. Rev. 1997, 166, 121. Typically, optical isomers have shown minimal differences in excited state behavior, see(a):
34. (b) Rutherford, T. J.; Van Gijte, O.; Kirsch-De Mesmaeker, A.; Keene, F. R. Inorg. Chem. 1997, 36, 4465 o(b)r
35. (c) Browne, W. R.; O'Connor, C. M.; Villani, C.; Vos, J. G. Inorg. Chem. 2001, 40, 5461. However, differences are more pronounced for geometric isomers, where excited state lifetimes in some cases vary by more than an order of magnitude, see(c)
36. (d) Spalletti, A.; Bartocci, G.; Galiazzo, G.; Macchioni, A.; Mazzucato, U. J. Phys. Chem. A 1999, 103, 8994
37. (e) Treadway, J. A.; Chen, P.; Rutherford, T. J.; Keene, F. R.; Meyer, T. J. J. Phys. Chem. A 1997, 101, 6824 o(e)r
38. (f) Booth, E. C.; Bachilo, S. M.; Kanai, M.; Dennis, T. J. S.; Weisman, R. B. J. Phys. Chem. C 2007, 111, 17720(f)
39. See the Supporting Information for more details.Cloke, F. G. N.; Green, J. C.; Jardine, C. N.; Kuchta, M. C. Organometallics 1999, 18, 1087.
40. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1994.
41. (a) Bader, R. F.W. Chem. Rev. 1991, 91, 893. (b)A(3,-1) critical point is a point at which the electron density is a minimum in the direction of the two bonded atoms and a maximum in the two orthogonal directions. It is taken as indicative of a covalent bond
42. Che, C.-M.; Butler, L. G.; Gray, H. B.; Crooks, R. M.; Woodruff, W. H. J. Am. Chem. Soc. 1983, 105, 5492.
43. (a) Filomena Dos Remedios Pinto, M. A.; Sadler, P. J.; Neidle, S.; Sanderson, M. R.; Subbiah, A.; Kuroda, R. J. Chem. Soc., Chem. Commun. 1980, 13
44. (b) Marsh, R. E.; Herbstein, F. H. Acta Crystallogr., Sect. B: Struct. Sci. 1983, 39, 280
45. Coleman, A. W.; Eadie, D. T.; Stobart, S. R.; Zaworotko, M. J.; Atwood, J. L. J. Am. Chem. Soc. 1982, 104, 922.
46. Mann, K. R.; Lewis, N. S.; Williams, R. M.; Gray, H. B.; Gordon, J. G., II. Inorg. Chem. 1978, 17, 828.
47. (a) Novozhilova, I. V.; Volkov, A. V.; Coppens, P. J. Am. Chem. Soc. 2003, 125, 1079
48. (b) Pan, Q.-J.; Fu, H.-G.; Yu, H.-T.; Zhang, H.-X. Inorg. Chem. 2006, 45, 8729
49. Moore, C. E Atomic Energy Levels, Vol.III (Molybdenum through Lanthanum and Hafnium through Actinium), Circular of the National Bureau of Standards 467, U.S. Government Printing Office, Washington, DC, 1958.
50. Gutierrez, M. A.; Newkome, G. R.; Selbin, J. J. Organomet. Chem. 1980, 202, 341.
51. (a) Fonseca Guerra, C.; Snijder, J. G.; Te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391
52. (b) Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931
53. (c) ADF2007.01; SCM, Theoretical Chemistry, Vrije Universiteit: Amsterdam, The Netherlands. http://www.scm.com (accessed Jan 2010)
54. (a) Vanlenthe, E.; Baerends, E. J.; Snijders, J.G. J. Chem. Phys. 1993, 99, 4597
55. (b) Vanlenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783
56. (c) Vanlenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1996, 105, 6505
57. (d) Vanlenthe, E.; Ehlers, A.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943
58. (e) Vanlenthe, E.; VanLeeuwen, R.; Baerends, E. J.; Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281
59. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
60. Alba, J. C. O.; Jané, C. B. XAim; Universitat Rovira i Virgili: Tarragona Spain, 1998 (download free of charge from theWeb distribution site: http://www.quimica.urv.es/XAIM/, accessed Jan 2010).