Electronic and molecular structures of trans -dioxotechnetium(V) polypyridyl complexes in the solid state

Inorganic Chemistry

Volumn 50, Issue 12, 2011, Pages 5815-5823

  Chatterjee, Sayandev ^a   Del Negro, Andrew S ^a   Wang, Zheming ^a   Edwards, Matthew K ^a   Skomurski, Frances N ^a   Hightower, Sean E ^a   Krause, Jeanette A ^b   Twamley, Brendan ^c   Sullivan, B Patrick ^d   Reber, Christian ^e   Heineman, William R ^b   Seliskar, Carl J ^b   Bryan, Samuel A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CINCINNATI   (United States)

^c UNIVERSITY OF IDAHO   (United States)

^d UNIVERSITY OF WYOMING   (United States)

^e UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79958775507     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic200747v     Document Type: Article

References (62)

1. Winkler, J. R.; Gray, H. B. Inorg. Chem. 1985, 24, 346
2. Cheng, J. Y. K.; Cheung, K. K.; Che, C. M.; Lau, T. C. Chem. Commun. 1997, 1443
3. Grey, J. K.; Butler, I. S.; Reber, C. Inorg. Chem. 2004, 43, 5103
4. Schindler, S.; Castner, E. W.; Creutz, C.; Sutin, N. Inorg. Chem. 1993, 32, 4200
5. Yam, V. W. W.; Che, C. M. Coord. Chem. Rev. 1990, 97, 93
6. Savoie, C.; Reber, C. J. Am. Chem. Soc. 2000, 122, 844
7. Isovitsch, R. A.; Beadle, A. S.; Fronczek, F. R.; Maverick, A. W. Inorg. Chem. 1998, 37, 4258
8. Isovitsch, R. A.; May, J. G.; Fronczek, F. R.; Maverick, A. W. Polyhedron 2000, 19, 1437
9. Mohammed, A. K.; Maverick, A. W. Inorg. Chem. 1992, 31, 4441
10. Da Re, R. E.; Hopkins, M. D. Inorg. Chem. 2002, 41, 6973
11. Lanthier, E.; Bendix, J.; Reber, C. Dalton Trans. 2010, 39, 3695
12. Electronic Structure of Metal-Oxo Complexes; Miskowski, V. M.; Gray, H. B.; Hopkins, M. D., Eds.; JAI Press Inc.: Greenwich, CT, 1996; Vol. 1.
13. Savoie, C.; Reber, C. Coordin Chem Rev 1998, 171, 387
14. Savoie, C.; Reber, C. Abstr. Pap.-Am. Chem. Soc. 1995, 209, 293
15. Savoie, C.; Reber, C.; Belanger, S.; Beauchamp, A. L. Inorg. Chem. 1995, 34, 3851
16. Grey, J. K.; Butler, I. S.; Reber, C. J. Am. Chem. Soc. 2002, 124, 11699
17. Grey, J. K.; Butler, I. S.; Reber, C. Can. J. Chem. 2004, 82, 1083
18. Flint, C. D.; Lang, P. J. Lumin. 1981, 24-5, 301
19. Flint, C. D.; Lang, P. F. J. Chem. Soc., Faraday Trans. II 1986, 82, 465
20. Flint, C. D.; Lang, P. F. J. Chem. Soc., Dalton Trans. 1986, 921
21. Wendt, A.; Preetz, W. Z. Naturforsch., A: Phys. Sci. 1992, 47, 882
22. Del Negro, A. S.; Seliskar, C. J.; Heineman, W. R.; Hightower, S. E.; Bryan, S. A.; Sullivan, B. P. J. Am. Chem. Soc. 2006, 128, 16494
23. Chatterjee, S.; Del Negro, A. S.; Edwards, M. K.; Bryan, S. A.; Kaval, N.; Pantelic, N.; Morris, L. K.; Heineman, W. R.; Seliskar, C. J. Anal. Chem. 2011, 83, 1766-1772
24. Chatterjee, S.; Del Negro, A. S.; Hightower, S. E.; Wang, Z.; Bryan, S. A.; Sullivan, B. P.; Heineman, W. R.; Seliskar, C. J. Manuscript in preparation 2011.
25. Schwochau, K. Technetium: Chemistry and Radiopharmaceutical Applications; Wiley-VCH: New York, 2000.
26. Del Negro, A. S.; Wang, Z. M.; Seliskar, W. R.; Heineman, W. R.; Sullivan, B. P.; Hightower, S. E.; Hubler, T. L.; Bryan, S. A. J. Am. Chem. Soc. 2005, 127, 14978
27. Cotton, F. A.; Davison, A.; Day, V. W.; Gage, L. D.; Trop, H. S. Inorg. Chem. 1979, 18, 3024
28. Wang, Z. M.; Zachara, J. M.; Yantasee, W.; Gassman, P. L.; Liu, C. X.; Joly, A. G. Environ. Sci. Technol. 2004, 38, 5591
29. Wang, Z. M.; Zachara, J. M.; McKinley, J. P.; Smith, S. C. Environ. Sci. Technol. 2005, 39, 2651
30. Crosby, G. A.; Perkins, W. G.; Klassen, D. M. J. Chem. Phys. 1965, 43, 1498
31. 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.; 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, 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; Gaussian, Inc.: Wallingford CT, 2004.
32. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785
33. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
34. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997
35. Gross, E. K. U.; Kohn, W. Phys. Rev. Lett. 1985, 55, 2850
36. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299
37. Frisch, M. J. et al. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
38. Gorelsky, S. I.; Lever, A. B. P. J. Organomet. Chem. 2001, 635, 187
39. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833
40. Kastner, M. E.; Fackler, P. H.; Clarke, M. J.; Deutsch, E. Inorg. Chem. 1984, 23, 4683
41. +, it is the average of three inequivalent Tc-O distances observed in 2a and 2b.
42. + it is the average of six inequivalent Tc-N distances observed in 2a and 2b.
43. Beard, J. H.; Calhoun, C.; Casey, J.; Murmann, R. K. J. Am. Chem. Soc. 1968, 90, 3389
44. SMART, v5.630 & 5.634; SAINT, v7.23A & 7.66A; Bruker Analytical X-ray Instruments, Inc., Madison, WI. For the application of semi-empirical absorption and beam corrections: Sheldrick, G. M. SADABS, v2.01 & 2008/1; University of Göttingen: Göttingen, Germany. For structure solution, ORTEP figures and tables, neutral-atom scattering factors as stored in this package: Sheldrick, G. M. SHELXTL, v6.14; University of Göttingen: Göttingen, Germany; Bruker Analytical X-ray Instruments, Inc.: Madison, WI. For extended packing figures: Brandenburg, K. DIAMOND, v3.2e; Crystal Impact GbR: Bonn, Germany.
45. Chatterjee, S.; Del Negro, A. S.; Edwards, M. K.; Twamley, B.; Krause, J. A.; Bryan, S. A. Acta Crystallogr., Sect. E 2010, 66, I61
46. Reddy, K. R.; Domingos, A.; Paulo, A.; Santos, I. Inorg. Chem. 1999, 38, 4278
47. Johnson, J. W.; Brody, J. F.; Ansell, G. B.; Zentz, S. Inorg. Chem. 1984, 23, 2415
48. Kochel, A. Acta Crystallogr., Sect. E 2006, 62, M1740
49. Luck, R. L.; O'Neill, R. S. Polyhedron 2001, 20, 773
50. Brewer, J. C.; Thorp, H. H.; Slagle, K. M.; Brudvig, G. W.; Gray, H. B. J. Am. Chem. Soc. 1991, 113, 3171
51. Fackler, P. H.; Lindsay, M. J.; Clarke, M. J.; Kastner, M. E. Inorg. Chim. Acta 1985, 109, 39
52. Gerber, T. I. A.; Hosten, E.; Tshentu, Z. R.; Mayer, P.; Perez-Carreno, E.; Garcia-Granda, S.; Du Preez, J. G. H. J. Coord. Chem. 2003, 56, 1063
53. Calvo, C.; Krishnamachari, N.; Lock, C. J. L. J. Cryst. Mol. Struct. 1971, 161
54. Lock, C. J. L.; Turner, G. Acta Crystallogr., Sect. B 1978, 34, 923
55. Garcia, R.; Xing, Y. H.; Domingos, A.; Paulo, A.; Santos, I. Inorg. Chim. Acta 2003, 343, 27
56. Paulo, A.; Reddy, K. R.; Domingos, A.; Santos, I. Inorg. Chem. 1998, 37, 6807
57. Siczek, M.; Krawczyk, M. S.; Lis, T. Acta Crystallogr., Sect. E 2009, 65, M1057
58. Heller, E. J. Acc. Chem. Res. 1981, 14, 368
59. Zink, J. I. Coord. Chem Rev 2001, 211, 69
60. Zink, J. I.; Shin, K. S. K. Adv. Photochem. 1991, 16.
61. Sullivan, B. P. d. Unpublished results, 2008. Electronic ground state and geometry optimization were carried out using the B3LYP approximation, followed by TDDFT calculation of the lowest excited states employing the same functional. Calculations utilized the 6-31G* basis set for the ligands and the LANL2 relativistic effective core potential (RECP) for the transition metal.
62. Hummel, P.; Winkler, J. R.; Gray, H. B. Dalton Trans. 2006, 168