Hydrometal analogues of aromatic hydrocarbons: A new class of cyclic hydrocoppers(I)

Journal of the American Chemical Society

Volumn 125, Issue 5, 2003, Pages 1136-1137

  Tsipis, Athanassios C ^a   Tsipis, Constantinos A ^a  

^a ARISTOTLE UNIVERSITY OF THESSALONIKI   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBON; COPPER;

ARTICLE; CHEMICAL STRUCTURE; ELECTRICITY; ENERGY; GEOMETRY; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 0037419826     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja028786j     Document Type: Article

References (31)

1. (a) Boldyrev, A. I.; Kuznetsov, A. E. Inorg. Chem. 2002, 41, 532.
2. (b) Li, X.; Kuznetsov, A. E.; Zhang, H. F.; Boldyrev, A. I.; Wang, L. S. Science 2001, 291, 859.
3. (c) Li, X.; Zhang, H. F.; Wang, L. S.; Kuznetsov, A. E.; Cannon, N. A.; Boldyrev, A. I. Angew. Chem., Int. Ed. 2001, 40, 1867.
4. (d) Kuznetsov, A. E.; Boldyrev, A. I.; Li, X.; Wang, L. S. J. Am. Chem. Soc. 2001, 123, 8825.
5. (e) Kuznetsov, A. E.; Corbett, J. D.; Wang, L. S.; Boldyrev, A. I. Angew. Chem., Int. Ed. 2001, 40, 3369.
6. (f) Jusélius, J. J.; Straka, M.; Sundholm, D. J. Phys. Chem. A 2001, 105, 9939.
7. (g) Fowler, P. W.; Havenith, R. W. A.; Steiner, E. Chem. Phys. Lett. 2001, 342, 85.
8. (h) Robinson, G. H. Acc. Chem. Res. 1999, 32, 773.
9. (a) Vega, A.; Calvo, V.; Spodine, E.; Zarate, A.; Fuenzalida V.; Sailard, J.-Y. Inorg. Chem. 2002, 41, 532.
10. (b) Yam, V. W.-W.; Fung, W. K.-M.; Cheung, K.-K. J. Cluster Sci. 1999, 10, 37.
11. (c) Yam, V. W.-W.; Fung, W. K.-M.; Cheung, K.-K. Organometallics 1998, 17, 3293.
12. (d) Niemeyer, M. Organometallics 1998, 17, 4649 and references therein.
13. (e) Hermann, E.; Richter, R.; Chau, N. Z. Anorg. Allg. Chem. 1997, 623, 403.
14. (f) Eriksson, H.; Håkansson, M. Organometallics 1997, 16, 4243.
15. (g) Eriksson, H.; Örtendhal, M.; Håkansson, M. Organometallics 1996, 15, 4823.
16. (h) Yam, V. W.-W.; Lee, W.-K.; Lai, T.-F. Organometallics 1993, 12, 2383.
17. (i) Knotter, D. M.; Grove, D. M.; Smeets, W. J.; Spek, A. L.; van Koten, G. J. Am. Chem. Soc. 1992, 114, 3400.
18. (j) Olmstead, M. M.; Power, P. P. J. Am. Chem. Soc. 1990, 112, 8008.
19. (k) Meyer, E. M.; Gambarotta, S.; Florlani, C.; Chiesi-Villa, A.; Guastini, C. Organometallics 1989, 8, 1067.
20. Jarvis, J. A. J.; Kilbourn, B. T.; Pearce, R.; Lappert, M. F. J. Chem. Soc. Chem. Commun. 1973, 475.
21. Details for the impementation of B3LYP: Becke, A. D. J. Chem. Phys. 1992, 96, 2125. Becke, A. D. J. Chem. Phys. 1993, 98, 907. In all computations no constraints were imposed on the geometry. Full geometry optimization was performed for each structure using Schlegel's analytical gradient method: Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
22. Details for the impementation of B3LYP: Becke, A. D. J. Chem. Phys. 1992, 96, 2125. Becke, A. D. J. Chem. Phys. 1993, 98, 907. In all computations no constraints were imposed on the geometry. Full geometry optimization was performed for each structure using Schlegel's analytical gradient method: Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
23. Details for the impementation of B3LYP: Becke, A. D. J. Chem. Phys. 1992, 96, 2125. Becke, A. D. J. Chem. Phys. 1993, 98, 907. In all computations no constraints were imposed on the geometry. Full geometry optimization was performed for each structure using Schlegel's analytical gradient method: Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
24. Frisch M. J.; Trucks G. W.; Schlegel H. B.; Scusseria G. E.; Robb M. A.; Cheeseman J. R.; Zakrzewski V. G.; Montgomery J. A.; Stratmann R. E.; Burant J. C.; Dapprich S.; Millan 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.; Orchterski 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., Komaroni 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.; Johnson P.; Chen W.; Wong M. W.; Andres J. L.; Head-Gordon M.; Replogle E. S.; Pople J. A. Gaussian 98, revision A.7; Gaussian Inc.: Pittsburgh, PA, 1998.
25. Huber, K. P.; Herberg, G. Molecular Spectra and Molecular Structure; Van Nostrand Reinhold: New York, 1979.
26. Armentrout, P. B.; Beauchamp, J. L. Acc. Chem. Res. 1989, 22, 315.
27. Chong, D. P.; Langhoff, S. R.; Bauschlicher, C. W., Jr.; Walch, S. P.; Partridge, H. J. Chem. Phys. 1986, 85, 2850.
28. Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jao, H.; Homes, N. v. E. J. Am. Chem. Soc. 1996, 118, 6317.
29. Absolute NMR shielding tensors were calculated at the B3LYP/6-311+G-(d, p) optimized geometries using the GIAO method: (a) Ditchfield R. Mol. Phys, 1974, 27, 789. (b) J. Gauss, J. Chem. Phys., 1993, 99, 3629. NICS values were computed at the HF/6-31+G// B3LYP/6-311+G- (d,p) level of theory.
30. Absolute NMR shielding tensors were calculated at the B3LYP/6-311+G-(d, p) optimized geometries using the GIAO method: (a) Ditchfield R. Mol. Phys, 1974, 27, 789. (b) J. Gauss, J. Chem. Phys., 1993, 99, 3629. NICS values were computed at the HF/6-31+G// B3LYP/6-311+G- (d,p) level of theory.
31. Parr, R. G.; v. Szentpály, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922.