The π-bonding trend in VIB M(CO)6 observed by NMR spectroscopy - A natural bond orbital view

Journal of the Chinese Chemical Society

Volumn 56, Issue 6, 2009, Pages 1205-1215

  Wang, Shao Pin ^a   Yan, Ker Ming ^a   Hsu, Wen Yi ^a   Huang, Min Ying ^a   Wu, Hui Ying ^a  

^a NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77952387699     PISSN: 00094536     EISSN: None     Source Type: Journal    
DOI: 10.1002/jccs.200900174     Document Type: Article

References (60)

1. Dewar, M. J. S. Bull. Soc. Chim. Fr. 1951, 18, C71-C79.
2. (b) Chatt J., Duncanson L. A. J. Chem. Soc. 1953, 2939-2947.
3. Arratia-Perez, R.; Yang, C. Y. J. Chem. Phys. 1985, 83, 4005-4014.
4. (b) Ziegler T., Tschinke V., Ursenbach C. J. Am. Chem. Soc. 1987, 109, 4825-4837.
5. (c) Kunze K. L., Davidson E. R. J. Phys. Chem. 1992, 96, 2129-2141.
6. (d) Davidson, E. R.; Kunze, K. L.;Machado, F. B. C.; Chakravorty, S. J. Acc. Chem. Res. 1993, 26, 628-635.
7. (e) Machado F. B. C., Davidson E. R. J. Phys. Chem. 1993, 97, 4397-4403.
8. (f) Ehlers A. W., Dapprich S., Vyboishchikov S. F., Frenking G. Organometallics 1996, 15, 105-117.
9. (g) Jonas V., Thiel W. Organometallics 1998, 17, 353-360.
10. (h) Frenking G., Fröhlich N. Chem. Rev. 2000, 100, 717-774.
11. (i) Diefenbach A., Bickelhaupt F. M., Frenking G. J. Am. Chem. Soc. 2000, 122, 6449-6458.
12. Beach, N. A.; Gray, H. B. J. Am. Chem. Soc. 1968, 90, 5713-5721.
13. (b) Lewis K. E., Golden D. M., Smith G. P. J. Am. Chem. Soc. 1984, 106, 3905-3912.
14. (c) Ehlers A. W., Frenking G. J. Am. Chem. Soc. 1994, 116, 1514-1520.
15. (d) Li J., Schreckenbach G., Ziegler T. J. Am. Chem. Soc. 1995, 117, 486-494.
16. (e) Ehlers A. W., Ruiz-Morales Y., Baerends E. J., Ziegler T. Inorg. Chem. 1997, 36, 5031-5036.
17. Wang, S. P.; Yuan, P.; Schwartz, M. Inorg. Chem. 1990, 29, 484-487.
18. (b) Wang S. P., Richmond M. G., Schwartz M. J. Am. Chem. Soc. 1992, 114, 7595-7596.
19. (c) Wang K. S., Wang D., Yang K., Richmond M. G., Schwartz M. Inorg. Chem. 1995, 34, 3241-3244.
20. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211-7218.
21. (b) Reed A. E., Weinhold F. J. Chem. Phys. 1983, 78, 4066-4073.
22. (c) Reed A. E., Weinstock R. B., Weinhold F. J. Chem. Phys. 1985, 83, 735-746.
23. (d) Reed A. E., Weinhold F. J. Chem. Phys. 1985, 83, 1736-1740.
24. (e) Reed A. E., Curtiss L. A., Weinhold F. Chem. Rev. 1988, 88, 899-926.
25. Carpenter, J. E.;Weinhold, F. J. Mol. Struct. (Theochem) 1988, 169, 41-62.
26. (g)Weinhold, F.; Carpenter, J. E. In The Structure of Small Molecules and Ions; Naaman, R.; Vager, Z., Eds.; Plenum: New York, 1988; p 227-236.
27. Weinhold, F. Natural Bond Orbital Methods. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, III, H. F.; Schreiner, P. R., Eds.; JohnWiley & Sons: Chichester, UK, 1998; Vol.3, p 1792-1811.
28. (i) Weinhold F., Landis C. R. Chem. Educ. Res. Pract. Eur. 2001, 2, 91-104.
29. (j) Weinhold F.; Landis C. R. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective; Cambridge University Press: Cambridge UK 2005; Sections 3.5, 4.6.
30. Uddin, J.; Boehme, C.; Frenking, G. Organometallics 2000, 19, 571-582.
31. Wang, S. P.; Chang, T. C. J. Mol. Struct. (Theochem) 2000, 499, 127-135.
32. Lee, H. Y.; Wang, S. P.; Chang, T. C. Int. J. Quantum Chem. 2001, 81, 53-65.
33. Mo, Y. R.; Wu, W.; Song, L. C.; Lin, M. H.; Zhang, Q.; Gao, J. L. Angew. Chem. Int. Ed. 2004, 43, 1986-1990.
34. (b) Dias J. F., Seidl P. R., Carneiro J.W. D. M., Tostes J. G. R. J. Mol. Struct. (Theochem) 2004, 677, 51-54.
35. (c) El Guerraze A., El-Nahas A. M., Jarid A., Serrar C., Anane H., Esseffar M. Chem. Phys. 2005, 313, 159-168.
36. (d) Good-man, L.; Gu, H. B.; Pophristic, V. J. Phys. Chem. A 2005, 109, 1223-1229.
37. (e) Song L. C., Lin Y. C., Wu W., Zhang Q. N., Mo Y. R. J. Phys. Chem. A 2005, 109, 2310-2316.
38. Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253-4264.
39. (b) DuPré D. B. J. Phys. Chem. A 2005, 109, 622-628.
40. Ammal, S. S. C.; Venuvanalingam, P.; Pal, S. J. Chem. Phys. 1997, 107, 4329-4336.
41. (b) Ammal S. S. C., Venuvanalingam P. J. Chem. Phys. 1998, 109, 9820-9830.
42. Becker, E. D. High Resolution NMR: Theory and Chemical Applications, 2nd ed.; Academic Press: New York, 1980.
43. See references 4 for evaluation of δσ.
44. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
45. (b) Lee C., Yang W., Parr R. G. Phys. Rev. B 1988, 37, 785-ssss789.
46. Hay, P. J.;Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
47. Hay, P. J.;Wadt,W. R. J. Chem. Phys. 1985, 82, 299-310.
48. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
49. (b) McLean A. D., Chandler G. S. J. Chem. Phys. 1980, 72, 5639-5648.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, Jr., J. A.; 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.; Baboul, A. G.; 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.; 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.11; Gaussian, Inc.: Pittsburgh, PA, 1998. Source code has been complied under Mandrake Linux operating systems (release 10.1, kernel 2.6.8.1-24mdksmp).
51. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO, Version 5.0; Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001 http://www.chem.wisc.edu/~nbo5, Accessed: January, 2007. Source code has been merged to Gaussian 98 to replace the old version of NBO program.
52. Wang, S, P.; Schwartz, M. J. Phys. Chem. 1990, 94, 2702-2705.
53. Wang, S. P.; Yuan, P.; Schwartz, M. J. Raman Spectrosc. 1989, 20, 339-343.
54. Byers, B. P.; Hall, M. B. Organometallics 1987, 6, 2319-2325.
55. Drago, R. S. Physical Methods for Chemists, 2nd ed.; Sunders HBJ: Mexico, 1992.
56. Ho, T. M.; Chang, T. C. Int. J. Quantum Chem. 1996, 57, 229-233.
57. Contreras, R. H.; Esteban, A. L.; Díez, E.; Della, E. W.; Lochert, I. J. Magn. Reson. Chem. 2004, 42, S202-S206.
58. For review, see: Schneider, W. F.; Nance, B. I.; Wallington, T. J. J. Am. Chem. Soc. 1995, 117, 478-485 and references cited therein.
59. Type "pop = NBORead" in route section of Gaussian98 to use NBO CHOOSE ($CHOOSE), http://www.chem.wisc.edu/~nbo5/tut-ch.htm, Accessed: January, 2007.
60. Maseras, F.; Morokuma, K. Chem. Phys. Lett. 1992, 195, 500-504.