Relative stability of mixed [3 + 1] Tc and Re complexes: A computational and conceptual DFT study

Journal of Physical Chemistry A

Volumn 109, Issue 9, 2005, Pages 1944-1951

  Safi, B ^a   Mertens, J ^b   De Proft, F ^a   Alberto, R ^c   Geerlings, P ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b FACULTY OF MEDICINE AND PHARMACY   (Belgium)

^c UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTERIZED TOMOGRAPHY; MATHEMATICAL MODELS; OPTIMIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; RHENIUM; TIN; X RAY ANALYSIS;

BIOMOLECULES; CLINICAL ENVIRONMENT; RADIOPHARMACEUTICAL COMPOUNDS; RELATIVE STABILITY;

TECHNETIUM;

EID: 84961979241     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045448r     Document Type: Article

References (56)

1. Handbook on Metals in Clinical and Analytical Chemistry; Seiler, H. G., Sigel, A., Sigel, H., Eds.; Marcel Dekker: New York, 1994.
2. Guo, Z.; Sadler, P. J. Adv. Inorg. Chem. 1999, 49, 183.
3. In Current Directions in Radiopharmaceutical Research and Development; Mather, S. J., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1996.
4. Nosco, D. L.; Beaty-Nosco, J. A. Coord. Chem. Rev. 1999, 184, 91.
5. Dadachov, M.; Lambrecht, R. M.; Hetheringtion, E. J. Radioanal. Nucl. Chem. Lett. 1994, 188, 267.
6. Callahan, A. P.; Rice, D. E.; Knapp, F. F. NucCompact. 1989, 20, 3.
7. Knapp, F. F., Jr.; Mizradeh, S.; Beets, A. L.; Sharkey, R.; Griffiths, G.; Juweid, M.; Goldenberg, D. M.; Nicolini, M.; Bandoli, G.; Mazzi, U. In Technetium, Rhenium, and Other Metals in Chemistry and Nuclear Medicine; Nicolini, M., Mazzi, U., Eds.; SUE Editoriali: Padora, Italy, 1995.
8. Lisic, E. C.; Mizradeh, S.; Knapp, F. F. J. Labelled Compd. Radiopharm. 1992, 33, 65.
9. Hashimoto, K.; Yoshihara, K. Top. Curr. Chem. 1996, 176, 275.
10. Pietzsch, H.-J.; Spies, H.; Hoffman, S. Inorg. Chim. Acta 1989, 165, 163.
11. Spies, H.; Johannsen, B. Analyst 1995, 120, 775.
12. Johannsen, B.; Pietzsch H.-J. Eur. J. Nucl. Med. 2002, 29, 263.
13. Spyriounis, D. M.; Pelecanou, M. C.; Stassinopoulou, I. C.; Raptopoulou, P.; Terzis, A.; Chotellis, E. Inorg. Chem. 1995, 34, 1077.
14. (a) Seifert, S.; Syhre, R.; Spies H.; Gupta, A.; Johannsen, B. Technetium, Rhenium and Other Metals in Chemistry and Nuclear Medicine; Nicolini, M., Mazzi, U., Eds.; SGE Editoriali: Padora, Italy, 1999.
15. (b) Syhre, R.; Seifert, S.; Spies, H.; Gupta, A.; Johannsen, B. Eur, J. Nucl. Med. 1998, 793.
16. Leibnitz, P.; Reck, G.; Pietzsch, H.-J.; Spies, H. Structure of Technetium and Rhenium Complexes; Report FZR 311, ISSN 1437-322; 2001.
17. Liu, B.; Hou, B.; Zhu, L. J. Labelled Compd. Radiopharm. 1999, 42, S601.
18. Kung, H. F.; Liu, B. L.; Wei, Y.; Pan, S. Appl. Radiat, Isot. 1990, 41, 773.
19. Wei, Y.; Liu, B. L.; Kung, H. F. Appl. Radiat. Isot. 1990, 41, 763.
20. Köstlmeier, S.; Nasluzov, V. A.; Herrmann, W. A.; Rösch, N. Organometallics 1997, 16, 1786.
21. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
22. Koch, W.; Holthausen, W. M. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, Germany, 2000.
23. Parr, R. G.; Yang, W. Annu. Rev. Phys. Chem. 1995, 46, 701.
24. (a) Chermette, H. J. Comput. Chem. 1999, 20, 129.
25. (b) Geerlings, P.; De Proft, F.; Langenaeker, W. Adv. Quantum Chem. 1999, 33, 303.
26. Geerlings, P.; De Proft, F. Int. J. Mol. Sci. 2002, 276, 3.
27. (d) Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793.
28. (e) De Proft, F.; Geerlings, P. Chem. Rev. 2001, 101, 1451.
29. (a) Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533.
30. (b) Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
31. (c) Gazquez, J. L.; Mendez, F. J. Phys. Chem. 1994, 98, 4591.
32. (d) Geerlings, P.; De Proft, F. Int. J. Quantum Chem. 2000, 80, 221.
33. (a) Casey, C. P.; Brady, J. T.; Boiler, T. M.; Weinhold, F.; Hayashi, R. K. J. Am. Chem. Soc. 1998, 120, 12500.
34. (b) Landis, C. P.; Firman, T. K.; Root, D. M.; Cleveland, T. J. Am. Chem. Soc. 1998, 120, 1842.
35. (c) Wu, Y.; Sun, J. J. Org. Chem. 1998, 63, 1752.
36. (d) Pietsch, M. A.; Russo, T. V.; Murphy, R. B.; Martin, L. R.; Rappé, A. K. Organometallics 1998, 17, 2716.
37. (e) Ganchef, J.; Kremer, C.; Hremer, E.; Ventura, O. N. THEOCHEM 2002, 580, 107.
38. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098.
39. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785.
40. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
41. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
42. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
43. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
44. Miertus, S.; Scrocco, E.; Tomasi, J. J. Chem. Phys. 1981, 55, 117.
45. Tomasi, J.; Perisco, M. Chem. Rev. 1994, 94, 2027.
46. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 98, revision A.1; Gaussian, Inc.: Pittsburgh, PA, 1998.
47. Xiangyun, W.; Li, W.; Xinqi, L.; Taiwei, C.; Shaowen, H.; Xionghui, W.; Boli, L. Phys. Chem. Chem. Phys. 2003, 5, 545.
48. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723.
49. CRC Handbook of Chemistry and Physics, 82nd ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 2001.
50. (a) Damoun, S.; Vandewoude, G.; Mendez, F.; Geerlings, P. J. Phys. Chem A 1997, 101, 886.
51. (b) Nguyen, L. T.; De Proft, F.; Chandra, A. K.; Uchimari, T.; Nguyen, M. T.; Geerlings, P. J. Org. Chem. 2001, 66, 6091.
52. For a review, see: Jensen, W. B. J. Chem. Educ. 1982, 50, 634.
53. Politzer, P. J. Chem. Phys. 1987, 86, 1072.
54. Vela, A.; Gazquez, J. L. J. Am. Chem. Soc. 1990, 112, 1490.
55. For example, see: Shriver, D. F.; Atkins, P. W.; Langford, C. H. Inorganic Chemistry; Oxford University Press: Oxford, U.K., 1990; p 18.
56. De Proft, F.; Vivas-Reyes, R.; Biesemans, M.; Willem, R.; Geerlings, P. Eur. J. Inorg. Chem. 2003, 3803.