Bonding and electronic structure in consanguineous and conjugal iron and rhenium sp carbon chain complexes [MC4M′]n+: Computational analyses of the effect of the metal

Journal of the American Chemical Society

Volumn 125, Issue 31, 2003, Pages 9511-9522

  Jiao, Haijun ^a,b   Costuas, Karine ^b   Gladysz, John A ^a   Halet, Jean François ^b   Guillemot, Maud ^c   Toupet, Loic ^b   Paul, Frédéric ^c   Lapinte, Claude ^c  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b UNIVERSITÉ DE RENNES 1   (France)

^c UMR 6509 Organometalliques et Catalyse Chimie et Electrochimie Moleculaires   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; CRYSTAL STRUCTURE; ELECTROCHEMISTRY; ELECTRONIC STRUCTURE; PROBABILITY DENSITY FUNCTION;

BONDING PROPERTIES;

ORGANOMETALLICS;

ALKYNE; CARBENE; CARBON; CARBON COMPLEX; CATION; IRON; IRON COMPLEX; MANGANESE DERIVATIVE; METAL; RADICAL; RHENIUM; RHENIUM COMPLEX; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; COMPUTER MODEL; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC POTENTIAL; ELECTROCHEMISTRY; ELECTRON; ELECTRON SPIN DELOCALIZATION; ELECTRONIC STRUCTURE; IONIZATION; IONIZATION POTENTIAL; MATHEMATICAL COMPUTING; METAL BINDING; THEORY;

EID: 0041701445     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja034619n     Document Type: Article

References (76)

1. (a) Creutz, C.; Taube, H. J. Am. Chem. Soc. 1973, 95, 1086.
2. (b) Demadis, K. D.; Hartshorn, C. M.; Meyer, T. J. Chem. Rev. 2001, 101, 2655 and earlier reviews cited therein.
3. Taube, H. Angew. Chem. 1984, 96, 315; Angew. Chem., Int. Ed. Engl. 1984, 23, 329 and references therein.
4. Taube, H. Angew. Chem. 1984, 96, 315; Angew. Chem., Int. Ed. Engl. 1984, 23, 329 and references therein.
5. (a) Ward, M. D. Chem. Soc. Rev. 1995, 121, and references therein.
6. (b) McCleverty, J. A.; Ward, M. D. Acc. Chem. Res, 1998, 31, 842.
7. (a) Dembinski, R.; Bartik, T.; Bartik, B.; Jaeger, M.; Gladysz, J. A. J. Am. Chem. Soc 2000, 122, 810.
8. (b) Bartik, T.; Bartik, B.; Brady, M.; Dembinski, R.; Gladysz, J. A. Angew. Chem. 1996, 108, 467, Angew. Chem., Int. Ed. Engl. 1996, 35, 414.
9. (b) Bartik, T.; Bartik, B.; Brady, M.; Dembinski, R.; Gladysz, J. A. Angew. Chem. 1996, 108, 467, Angew. Chem., Int. Ed. Engl. 1996, 35, 414.
10. (a) Schwab, P. F.; Levin, M. D.; Michl, J. Chem. Rev. 1999, 99, 1863.
11. (b) Bunz, U. H. F. Angew. Chem. 1996, 108, 1047; Angew. Chem. Int. Ed. Engl. 1996, 35, 968.
12. (b) Bunz, U. H. F. Angew. Chem. 1996, 108, 1047; Angew. Chem. Int. Ed. Engl. 1996, 35, 968.
13. (c) Lang, H. Angew. Chem. 1994, 106, 569; Angew. Chem., Int. Ed. Engl. 1994, 33, 547.
14. (c) Lang, H. Angew. Chem. 1994, 106, 569; Angew. Chem., Int. Ed. Engl. 1994, 33, 547.
15. (d) Long, N. J. Angew. Chem. 1995, 107, 37; Angew. Chem., Int. Ed. Engl. 1995, 34, 21.
16. (d) Long, N. J. Angew. Chem. 1995, 107, 37; Angew. Chem., Int. Ed. Engl. 1995, 34, 21.
17. (e) Beck, W.; Niemer, B.; Wieser, M. Angew. Chem. 1993, 105, 969; Angew. Chem., Int. Ed. Engl. 1993, 32, 923,
18. (e) Beck, W.; Niemer, B.; Wieser, M. Angew. Chem. 1993, 105, 969; Angew. Chem., Int. Ed. Engl. 1993, 32, 923,
19. (f) Paul, F.; Lapinte, C. In Unusual Structures and Physical Properties in Organometallic Chemistry; Gielen, M., Willem, R., Wrackmeyer, B., Eds.; Wiley: New York, 2002; pp 220-291.
20. (g) Paul, F.; Lapinte, C. Coord. Chem. Rev. 1998, 178-180, 431.
21. Neithamer, D. R.; LaPointe, R. E.; Wheeler, R. A.; Richeson, D. S.; Van Duyne, G. D.; Wolczanski, P. T. J. Am. Chem. Soc. 1989, 111, 9056.
22. (a) Caulton, K. G.; Cayton, R. H.; Chisholm, R. H.; Huffman, J. C.; Lobkovsky, E. B.; Xue, Z. Organometallics 1992, 11, 321.
23. (b) Listemann, M. L.; Schrock, R. R. Organometallics 1985, 4, 74.
24. Brady, M.; Weng, W.; Zhou, Y.; Seyler, J. W.; Amoroso, A. J.; Arif, A. M.; Böhme, M.; Frenking, G.; Gladysz, J. A. J. Am. Chem. Soc. 1997, 119, 775.
25. (a) Le Narvor, N.; Toupet, L.; Lapinte, C. J. Chem. Soc., Chem. Comm. 1993, 357.
26. (b) Le Narvor, N.; Toupet, L.; Lapinte, C. J. Am. Chem. Soc. 1995, 117, 7129.
27. Paul, F.; Meyer, W.; Toupet, L.; Jiao, H.; Gladysz, J. A.; Lapinte, C. J. Am. Chem. Soc. 2000, 122, 9405.
28. Guillemot, M.; Toupet, L.; Lapinte, C. Organometallics 1998, 17, 1928. The Z-value was incorrectly reported in Table 1 of the Supporting Information. Z = 2.
29. Le Narvor, N.; Lapinte, C. C. R. Acad. Sci. 1998, T1, Ser. IIc, 745.
30. Kheradmandan, S.; Heinze, K.; Schmalle, H. W.; Berke, H. Angew. Chem. 1999, 111, 2412; Angew. Chem., Int. Ed. 1999, 38, 2270.
31. Kheradmandan, S.; Heinze, K.; Schmalle, H. W.; Berke, H. Angew. Chem. 1999, 111, 2412; Angew. Chem., Int. Ed. 1999, 38, 2270.
32. Bruce, M. I.; Low, P. J.; Costuas, K.; Halet, J.-F.; Best, S. P.; Heath, G. A. J. Am. Chem. Soc. 2000, 122, 1949.
33. Ren, T.; Zou, G.; Alvarez, J. C. Chem. Commun. 2000, 1197.
34. 4M complexes for which more than one redox state has been characterized: Che, C.-M.; Chao, H.-Y.; Miskowski, V. M.; Li, Y.; Cheung, K.-K. J. Am. Chem. Soc. 2001, 123, 4985.
35. Belanzoni, P.; Re, N.; Sgamellotti, A.; Floriani, C. J. Chem. Soc., Dalton Trans. 1998, 1825.
36. (a) Belanzoni, P.; Re, N.; Rosi, M.; Sgamellotti, A.; Floriani, C. Organometallics 1996, 15, 4264.
37. (b) Belanzoni, P.; Re, N.; Sgamellotti, A.; Floriani, C. J. Chem. Soc., Dalton Trans. 1997, 4773.
38. (c) Belanzoni, P.; Sgamellotti, A.; Re, N.; Floriani, C. Inorg. Chem. 2000, 39, 1147.
39. Similar investigations of other carbon chain complexes: (a) Weyland, T.; Costuas, K.; Mari, A.; Halet, J.-F.; Lapinte, C. Organometallics 1998, 17, 5569. (b) Weyland, T.; Lapinte, C.; Frapper, G.; Calhorda, M. J.; Halet, J.-F.; Toupet, L. Organometallic 1997, 16, 2024. (c) Weyland, T.; Costuas, K.; Toupet, L.; Halet, J.-F.; Lapinte, C. Organometallics 2000, 19, 4228. (d) Koentjoro, O. F.; Rousseau, R.; Low, P. J. Organometallics 2001, 20, 4502.
40. Similar investigations of other carbon chain complexes: (a) Weyland, T.; Costuas, K.; Mari, A.; Halet, J.-F.; Lapinte, C. Organometallics 1998, 17, 5569. (b) Weyland, T.; Lapinte, C.; Frapper, G.; Calhorda, M. J.; Halet, J.-F.; Toupet, L. Organometallic 1997, 16, 2024. (c) Weyland, T.; Costuas, K.; Toupet, L.; Halet, J.-F.; Lapinte, C. Organometallics 2000, 19, 4228. (d) Koentjoro, O. F.; Rousseau, R.; Low, P. J. Organometallics 2001, 20, 4502.
41. Similar investigations of other carbon chain complexes: (a) Weyland, T.; Costuas, K.; Mari, A.; Halet, J.-F.; Lapinte, C. Organometallics 1998, 17, 5569. (b) Weyland, T.; Lapinte, C.; Frapper, G.; Calhorda, M. J.; Halet, J.-F.; Toupet, L. Organometallic 1997, 16, 2024. (c) Weyland, T.; Costuas, K.; Toupet, L.; Halet, J.-F.; Lapinte, C. Organometallics 2000, 19, 4228. (d) Koentjoro, O. F.; Rousseau, R.; Low, P. J. Organometallics 2001, 20, 4502.
42. Similar investigations of other carbon chain complexes: (a) Weyland, T.; Costuas, K.; Mari, A.; Halet, J.-F.; Lapinte, C. Organometallics 1998, 17, 5569. (b) Weyland, T.; Lapinte, C.; Frapper, G.; Calhorda, M. J.; Halet, J.-F.; Toupet, L. Organometallic 1997, 16, 2024. (c) Weyland, T.; Costuas, K.; Toupet, L.; Halet, J.-F.; Lapinte, C. Organometallics 2000, 19, 4228. (d) Koentjoro, O. F.; Rousseau, R.; Low, P. J. Organometallics 2001, 20, 4502.
43. (a) Jiao, H.; Gladysz, J. A. New. J. Chem. 2001, 25, 551.
44. (b) See also: Belanzoni, P.; Re, N.; Sgamellotti, A. J. Organomet. Chem. 2002, 656, 156.
45. Coat, F.; Guillevic, M.-A.; Toupet, L.; Paul, F.; Lapinte, C. Organometallics 1997, 16, 5988.
46. Denis, R.; Toupet, L.; Paul, F.; Lapinte, C. Organometallics 2000, 19, 4240.
47. Roger, C.; Toupet, L.; Lapinte, C. J. Chem. Soc., Chem. Commun. 1988, 713.
48. Akita, M.; Chung, M.-C.; Sakurai, A.; Sugimoto, S.; Terada, M.; Tanaka, M.; Moro-Oka, Y. Organometallics 1997, 16, 4882.
49. Dembinski, R.; Lis, T.; Szafert, S.; Mayne, C. L.; Bartik, T.; Gladysz, J. A. J. Organomet. Chem. 1999, 578, 229.
50. Mohr, W.; Stahl, J.; Hampel, F.; Gladysz, J. A. Inorg. Chem. 2001, 40, 3263.
51. β′, 178.0 (178.6).
52. -, 1949(w), 1851(vw), 1787(w).
53. 2+, 1881, 1823 (CC/NO), 1825 (CC/NO). The calculated vibrational frequencies were scaled by an empirical factor of 0.9667. See Huo, C.-F.; Li, Y.-W.; Wu, G.-S.; Beller, M.; Jiao, H. J. Phys. Chem. A 2002, 106, 12161.
54. Coat, F.; Guillemot, M.; Paul, F.; Lapinte, C. J. Organomet. Chem. 1999, 578, 76.
55. (a) Guillemot, M. Ph.D. Thesis, Université de Rennes 1, 1998.
56. (b) Guillemot, M.; Lapinte, C. Unpublished results.
57. - were synthesized as reported earlier.
58. Spek, A. L. HELENA. Program for Handling of CAD4-Diffractometer Output SHELX(S/L); Utrecht University: Utrecht, The Netherlands, 1997.
59. Altomare, A.; Burla, M. C.; Camalli, G.; Cascarno, G.; Giacovazzo, C.; Guagliardi, A.; Molitemi, A. G. G.; Polidori, G.; Spagna, R. L. J. Appl. Cryst. 1998, 31, 74.
60. Spek, A. L. PLATON-98. A Multipurpose Crystallographic Tool; Utrecht University: Utrecht, The Netherlands, 1998.
61. Sheldrick, G. M. SHELX-93. Program for Refinement of Crystal Structures; University of Göttingen: Germany, 1993.
62. Reidel, D. International Tables for X-ray Crystallography; Kynoch Press: Birmingham, 1974; Vol. IV.
63. Hoffmann, R. J. Chem. Phys. 1963, 39, 1397.
64. Mealli, C.; Proserpio, D. J. Chem. Educ. 1990, 67, 399.
65. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
66. (b) Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; p 1. For polarization functions, see: Huzinaga, S.; Anzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
67. (b) Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; p 1. For polarization functions, see: Huzinaga, S.; Anzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
68. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.5; Gaussian, Inc.: Pittsburgh, PA, 1998.
69. Amsterdam Density Functional (ADF) Program, releases 2.3 and 2000.02; Vrije Universteit: Amsterdam, The Netherlands, 1997, 2000. For computational method and applications, see: (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84. (c) Fonseca Guerra, C.; 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, 1995; p 305.
70. Amsterdam Density Functional (ADF) Program, releases 2.3 and 2000.02; Vrije Universteit: Amsterdam, The Netherlands, 1997, 2000. For computational method and applications, see: (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84. (c) Fonseca Guerra, C.; 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, 1995; p 305.
71. Amsterdam Density Functional (ADF) Program, releases 2.3 and 2000.02; Vrije Universteit: Amsterdam, The Netherlands, 1997, 2000. For computational method and applications, see: (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41. (b) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 99, 84. (c) Fonseca Guerra, C.; 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, 1995; p 305.
72. (a) Noodleman, L.; Norman, J. G., Jr. J. Chem. Phys. 1979, 70, 4903.
73. (b) Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
74. (c) Noodleman, L.; Case, D. A. Adv. Inorg. Chem. 1992, 38, 423.
75. (a) Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Programm, 3.1 as implemented in link 607 of Gaussian 98.
76. (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.