Artículo

La versión final de este artículo es de uso interno. El editor solo permite incluir en el repositorio el artículo en su versión post-print. Por favor, si usted la posee enviela a
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

We have characterized LiA1H4 and its dimer [LiA1H4]2 in vacuum and in solution using Hartree-Fock (HF), Moller-Plesset (MP2), and DFT electronic structure calculations coupled to the PCM solvation model. We found that the dimer is the most relevant species in vacuum but that a significant fraction of monomeric species may exist in solution. Monte Carlo simulations of isolated and solvated LiA1H4 have also been performed to investigate structural changes with temperature and solvation. The predominant species in both vacuum and solution simulations at 300 K was found to be the bidentate isomer, in agreement with the PCM calculations. © 2002 Elsevier Science B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Thermal and solvent effects on the coordination structure of LiA1H4: A computational study
Autor:Asciutto, E.; Crespo, A.; Estrin, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química-Física/INQUIMAE, Pabellón II, C1428EHA, Buenos Aires, Argentina
Año:2002
Volumen:353
Número:1-2
Página de inicio:178
Página de fin:184
DOI: http://dx.doi.org/10.1016/S0009-2614(02)00006-4
Título revista:Chemical Physics Letters
Título revista abreviado:Chem. Phys. Lett.
ISSN:00092614
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v353_n1-2_p178_Asciutto

Referencias:

  • Foley, L.H., Wang, P., (1999) Synth. Commun, 29, p. 2133
  • Ashby, E.C., Welder, C.O., (1997) J. Org. Chem, 62, p. 3542
  • Zakzhevskii, V.G., Boldyrev, A.I., Charkin, O.P., (1980) Chem. Phys. Lett, 73, p. 54
  • Ramondo, F., Bencivenni, L., Di Martino, V., (1991) Chem. Phys, 158, p. 41
  • Spolitti, M., Sanna, N., Di Martino, V., (1992) Theochem. J. Mol. Struct, 90, p. 83
  • Luibrand, R.T., Taigounov, I.R., Taigounov, A.A., (2001) J. Org. Chem, 66, p. 7254
  • Remenar, J.F., Lucht, B.L., Kruglyak, D., Romesberg, F.E., Gilchirst, J.H., Collum, D.B., (1997) J. Org. Chem, 62, p. 5748
  • Cossi, M., Barone, V., Cammi, R., Tomasi, J., (1996) Chem. Phys. Lett, 255, p. 255
  • Jellinek, J., Srinivas, S., Fantucci, P., (1998) Chem. Phys. Lett, 288, p. 705
  • Weht, R.O., Kohanoff, J., Estrin, D.A., Chakravarty, C., (1998) J. Chem. Phys, 108, p. 8848
  • Vaughn, S.J., Akhmatskaya, E.V., Vincent, M.A., Masters, A.J., Hillier, I.H., (1999) J. Chem. Phys, 110, p. 4338
  • Estrin, D.A., Kohanoff, J., Laria, D., Weht, R.O., (1997) Chem. Phys. Lett, 280, p. 280
  • Frisch, M.J., (1998), GAUSSIAN 98, Rev. A7, Gaussian Inc., Pittsburgh, PA; Godbout, N., Salahub, D.R., Andzelm, J., Wimmer, E., (1992) Can. J. Chem, 70, p. 560
  • Vosko, S.H., Wilk, L., Nusair, M., (1980) Can. J. Phys, 58, p. 1200
  • Becke, A.D., (1988) Phys. Rev. A, 38, p. 3098
  • Perdew, J.P., (1986) Phys. Rev. B, 33, p. 8822. , (Erratum, Phys. Rev. B 34 (1986) 7406)
  • Lee, C., Yang, W., Parr, R., (1988) Phys. Rev. B, 37, p. 785
  • Wiest, O., Montiel, D.C., Houk, K.N., (1997) J. Phys. Chem. A, 101, p. 8378
  • Hill, T.L., (1986) An Introduction to Statistical Thermodynamics, , Dover Publications, New York
  • Metropolis, N., Rosenbluth, A.W., Rosenbluth, M.N., Teller, A.H., Teller, E., (1953) J. Chem. Phys, 21, p. 1087
  • Estrin, D.A., Corongiu, G., Clementi, E., (1993) METECC, Methods and Techniques in Computational Chemistry, , E. Clementi (Ed.), Stef, Cagliari, (Chapter 12)
  • Dunlap, B.I., Connoly, J.W.D., Sabin, J.R., (1979) J. Chem. Phys, 71, p. 3396
  • Dunlap, B.I., Connoly, J.W.D., Sabin, J.R., (1979) J. Chem. Phys, 71, p. 4993
  • Allen, M.P., Tildesley, J.P., (1987) Computer Simulation of Liquids, , Clarendon Press, Oxford
  • Elola, M.D., Laria, D., Marceca, E.J., Estrin, D.A., (2000) Chem. Phys. Lett, 326, p. 509
  • Lin, B., Halley, J.W., (1995) J. Phys. Chem, 99, p. 16474

Citas:

---------- APA ----------
Asciutto, E., Crespo, A. & Estrin, D.A. (2002) . Thermal and solvent effects on the coordination structure of LiA1H4: A computational study. Chemical Physics Letters, 353(1-2), 178-184.
http://dx.doi.org/10.1016/S0009-2614(02)00006-4
---------- CHICAGO ----------
Asciutto, E., Crespo, A., Estrin, D.A. "Thermal and solvent effects on the coordination structure of LiA1H4: A computational study" . Chemical Physics Letters 353, no. 1-2 (2002) : 178-184.
http://dx.doi.org/10.1016/S0009-2614(02)00006-4
---------- MLA ----------
Asciutto, E., Crespo, A., Estrin, D.A. "Thermal and solvent effects on the coordination structure of LiA1H4: A computational study" . Chemical Physics Letters, vol. 353, no. 1-2, 2002, pp. 178-184.
http://dx.doi.org/10.1016/S0009-2614(02)00006-4
---------- VANCOUVER ----------
Asciutto, E., Crespo, A., Estrin, D.A. Thermal and solvent effects on the coordination structure of LiA1H4: A computational study. Chem. Phys. Lett. 2002;353(1-2):178-184.
http://dx.doi.org/10.1016/S0009-2614(02)00006-4