Electrostatic and covalent contributions in the coordination bonds of transition metal complexes

Journal of Physical Chemistry A

Volumn 112, Issue 11, 2008, Pages 2469-2476

  Xiong, Zhenhai ^a,b   Liu, Yang ^a   Sun, Huai ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b SHANGHAI OCEAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION REACTIONS; COVALENT BONDS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; FEES AND CHARGES; FINANCE; LIGANDS; METAL COMPLEXES; MOLECULAR MECHANICS; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

AMERICAN CHEMICAL SOCIETY (ACS); ATOMIC PARTIAL CHARGES; COORDINATION BONDS; DENSITY-FUNCTIONAL (DF); DIIMINE; ELECTRON TRANSFER (ET); ELECTROSTATIC CONTRIBUTIONS; FIRST ROW TRANSITION METALS; FORCE FIELD (FF); GLYOXAL; HIRSHFELD CHARGES; MODEL COMPLEXES; ORGANIC LIGANDS; PARTIAL CHARGES; QUANTUM-MECHANICAL (QM); TRANSITION (JEL CLASSIFICATIONS:E52 ,E41 ,E31); TRANSITION METAL COMPLEXES;

METALS;

EID: 46849097981     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710217p     Document Type: Article

References (67)

1. Brandt, P.; Norrby, T.; Akermark, B.; Norrby, P.-O. Inorg. Chem. 1998, 37, 4120-4127.
2. Oda, A.; Yamaotsu, N.; Hirono, S. J. Comput. Chem. 2005, 26, 818-826.
3. Hagelin, H.; Svensson, M.; Akermark, B.; Norrby, P.-O. Organometallics 1999, 18, 4574-4583.
4. Ledecq, M.; Lebon, F.; Durant, F.; Giessner-Prettre, C.; Marquez, A.; Gresh, N. J. Phys. Chem. B 2003, 107, 10640-10652.
5. Gresh, N.; Policar, C.; Giessner-Prettre. C. J. Phys. Chem. A 2002, 106, 5660-5670.
6. Bickelhaupt, F. M.; van Eikema Hommes, N. J. R.; Guerra, C. F.; Baerends, E. J. Organometallics 1996, 15, 2923-2931.
7. Diefenbach, A.; Matthias Bickelhaupt, F.; Frenking, G. J. Am. Chem. Soc. 2000, 122, 6449-6458.
8. Zhao, L.; Liu, L.; Sun, H. J. Phys. Chem. C 2007, 111, 10610-10617.
9. Meyer, T. J. Acc. Chem. Res. 1989, 22, 163-170.
10. Opperman, K. A.; Mecklenburg, S. L.; Meyer, T. J. Inorg. Chem. 1994, 33, 5295-5301.
11. Harriman, A.; Odobel, F.; Sauvage, J.-P. J. Am. Chem. Soc. 1995, 117, 9461-9472.
12. Coe, B. J.; Thompson, D. W.; Culbertson, C. T.; Schoonover, J, R.; Meyer, T. J. Inorg. Chem. 1995, 34, 3385-3395.
13. Barigelletti, F.; Flamigni, L.; Balzani, V.; Collin, J.-P.; Sauvage, J.-P.; Sour, A.; Constable, E. C.; Cargill Thompson, A. M. W, J. Am. Chem. Soc. 1994, 116, 7692-7699.
14. Constable, E. C.; Cargill Thompson, A. M. W.; Tocher, D. A.; Daniels, M. A. M. New J. Chem. 1992, 16, 855-867.
15. Clapp, P. J.; Armitage, B.; Roosa, P.; O'Brien, D. F. J. Am. Chem. Soc. 1994, 116, 9166-9173.
16. Sabatini, E.; Nikol, H. D.; Gray, H. B.; Anson, F. C. J. Am. Chem. Soc. 1996, 118, 1158-1163.
17. Ledney, M.; Dutta, P. K. J. Am. Chem. Soc. 1995, 117, 7687-7695.
18. Bergstedt, T. S.; Hauser, B. T.; Schantze, K. S. J. Am. Chem. Soc. 1994, 116, 8380-8381.
19. Arkin, M. R.; Stemp, E. D. A.; Turro, C.; Turro, N. J.; Barton, J. K. J. Am. Chem. Soc. 1996, 118, 2267-2274.
20. Meade, T. J.; Kayyem, J. F. Angew. Chem., Int. Ed. Engl. 1995, 34, 352-354.
21. Lincoln, P.; Broo, A.; Norden, B. J. Am. Chem. Soc. 1996, 118, 2644-2653.
22. Campisi, D.; Morii, T.; Barton, J. K. Biochemistry 1994, 33, 4130-4139.
23. Shreder, K.; Harriman, A.; Iverson, B. L. J. Am. Chem. Soc. 1996, 118, 3192-3201.
24. te Velde, G.; Bickelhaupt, F. M.; Gisbergen, S. J. A. v.; Guerra, C. F.; Baerends, E. J.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
25. Guerra, C. F.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques for Computational Chemistry; Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, Italy, 1995; p 305.
26. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
27. Baerends, E. J.; Ros, P. Chem. Phys. 1975, 8, 412-418.
28. Baerends, E. J.; Ros, P. Int J. Quantum Chem. Symp. 1978, 12, 169-190.
29. Guerra, C. F.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391-403.
30. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87-113.
31. te Velde, G.; Baerends, E. J, J. Comp. Phys. 1992, 99, 84-98.
32. Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483.
33. Krijn, J.; Baerends, E. J. Fit-Functions in the HFS-Method; Internal Report (in Dutch); Vrije Universiteit: Amsterdam, 1984.
34. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322-328.
35. Slater, J. C. Quantum Theory of Assessment of VDD and Other Methods for Charge Analysis. 209 Molecules and Solids; McGraw-Hill: New York, 1974; Table 4.
36. Becke, A. D. J. Chem. Phys. 1986, 84, 4524-4529.
37. Becke, A. Phys. Rev. A 1988, 38, 3098-3100.
38. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
39. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
40. Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 94, 6057-6063.
41. Lenthe, E. v.; Ehlers, A. E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 8943-8953.
42. Lenthe, E. v.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597-4610.
43. Lenthe, E. v.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101 (11), 9783-9792.
44. Lenthe, E. v.; Snijders, J. G.; Baerends, E. J. J. Chem. Phys. 1996, 105 (15), 6505-6516.
45. Lenthe, E. v.; et al. Int. J. Quantum Chem. 1996, 57, 281-293.
46. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1-10.
47. Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1755-1759.
48. Mayer, I. Chem. Phys. Lett. 1983, 97, 270-274.
49. Bridgeman, A. J.; Cavigliasso, G. Inorg. Chem. 2002, 41 (13), 3500-3507.
50. Novozhilova, I. V.; Volkov, A. V.; Coppens, P. Inorg. Chem. 2004, 43 (7), 2299-2307.
51. Love, I. J. Phys. Chem. A 2006, 110 (35), 10507-10512.
52. Kalinowski, J. A.; Lesyng, B.; Thompson, J. D.; Cramer, C. J.; Truhlar, D. G, J. Phys. Chem. A 2004, 105 (13), 2545-2549.
53. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 53, 735-746.
54. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 85, 899-926 and references cited therein.
55. Reed, A. E.; Schleyer, P. v. R. J. Am. Chem. Soc. 1990, 112, 1434-1445.
56. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129-138.
57. Guerra, C. F.; Handgraaf, J.-W.; Baerends, E. J.; Bickelhaupt, F. M. J. Comput. Chem. 2004, 25, 189-210.
58. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1846.
59. Arotsky, J.; Symons, M. C. R. Inorg. Chem. 1963, 2 (4), 880-880.
60. Pasternack, R. F.; Piper, T. S. Inorg. Chem. 1963, 2 (2), 429-430.
61. Burdett, J. K.; Price, G. D.; Price, S. L. J. Am. Chem. Soc. 1982, 104 (1), 92-95.
62. Wood, J. S.; Greene, P. T. Inorg. Chem. 1969, 5 (3), 491-497.
63. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657-1666.
64. Damm, W.; Frontera, A.; Tirado-Rives, J.; Jorgensen, W. L. J. Comp. Chem. 1997, 18, 1955-1970.
65. Jorgensen, W. L. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley: New York, 1998; Vol. 3, pp 1986-1989.
66. Casewit, C. J.; Colwell, K. S.; Rappé, A. K. J. Am. Chem. Soc. 1992, 114, 10035-10046.
67. Casewit, C. J.; Colwell, K. S.; Rappé, A. K. J. Am. Chem. Soc. 1992, 114, 10046-10053.