DFT and CCSD(T) study of the A2 H3 - (A = Al, Ga) isomerization, [Ga2(μ-H)(μ-H2)]- and [Ga2(μ-H3)]- unprecedented hydrido-bimetallic structures

Chemical Physics

Volumn 333, Issue 1, 2007, Pages 1-9

  Guermoune, Abdeladim ^a   Jarid, Abdellah ^a  

^a FACULTÉ DES SCIENCES SEMLALIA   (Morocco)

Author keywords

Bimetallic complex; CCSD(T); DFT; Fluxional behaviour; H2 complexed; H3 complexed; Isomerization

Indexed keywords

EID: 33847124545     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2006.11.039     Document Type: Article

References (32)

1. Mitzel N.W. Angew. Chem. Int. Ed. 42 (2003) 3856
2. Aldridge S., and Downs A.J. Chem. Rev. 101 (2001) 3305
3. Cotton F.A., Wilkinson G., Murillo C.A., and Bochmann M. Advanced Inorganic Chemistry. sixth ed. (1999), Wiley, New York
4. Finhold A.E., Bond A.C., and Schlesinger H.J. J. Am. Chem. Soc. 69 (1947) 1199
5. Wang X., and Andrews L. J. Phys. Chem. A 107 (2003) 11371
6. Wang X., Andrews L., Tam S., DeRose M.E., and Fajardo M.E. J. Am. Chem. Soc. 125 (2003) 9218
7. Wang X., and Andrews L. J. Phys. Chem. A 108 (2004) 4202
8. Zyubin A.S., and Charbin O.P. Zh. Strukt. Khim. 27 (1986) 45
9. Lammertsma K., and Ohwada T. J. Am. Chem. Soc. 118 (1996) 7247
10. Mohr R.R., and Lipscomb W.N. Inorg. Chem. 25 (1986) 1053
11. Lammertsma K., Guener O.F., Drewes R.M., Reed A.E., and Schleyer P.V.R. Inorg. Chem. 28 (1989) 313
12. Lammertsma K., and Leszczynski J. J. Phys. Chem. 94 (1990) 5543
13. 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., 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., and Pople J.A. Gaussian 98, Revision A.6 (1998), Gaussian, Inc., Pittsburgh, PA
14. Frisch M.J., Pople J.A., and Binkley J.S. J. Chem. Phys. 80 (1984) 3265
15. Curtiss L.A., McGrath M.P., Blaudeau J.-P., Davis N.E., Binning Jr. R.C., and Radom L. J. Chem. Phys. 103 (1995) 6104
16. Becke A.D. J. Chem. Phys. 98 (1993) 5648
17. Lee C., Yan W., and Parr R.G. Phys. Rev. B. 37 (1988) 785
18. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
19. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 94 (1990) 5523
20. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
21. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 269
22. Wang X., Andrews L., Chertihin G.V., and Souter P.F. J. Phys. Chem. A 106 (2002) 6302
23. Carni M., Apeloig Y., Kapp J., and Schleyer P.V.R. In: Rappoport Z., and Apeloig Y. (Eds). The Chemistry of Organic Silicon Compounds vol. 3 (2001), John Wiley & Sons 1 (Chapter 1)
24. Bogey M., Bolvin H., Cordonnier M., Demuynck C., Destombes J.L., and Csaszar A.G. J. Chem. Phys. 100 (1994) 8614
25. Wang X., Andrews L., and Kushto G.P. J. Phys. Chem. A. 106 (2002) 5809
26. Guermoune A., Jarid A., Ouassas A., Chafiq S., and Es-sofi A. Chem. Phys. Lett. 399 (2004) 190
27. Trinquier G. J. Am. Chem. Soc. 112 (1990) 2130 and references therein
28. Moc J. Chem. Phys. 313 (2005) 93
29. Janak K.E., Shin J.H., and Parkin G. J. Am. Chem. Soc. 126 (2004) 13054
30. Pons V., Conway S.L.J., Green M.L.H., Green J.C., Herbert B.J., and Heinekey D.M. Inorg. Chem. 43 (2004) 3475
31. Jacobsen H. J. Phys. Chem. A. 106 (2002) 6189
32. Maseras F., Lledós A., Clot E., and Eisenstein O. Chem. Rev. 100 (2000) 601 and references therein