Navegar

Colección

Datos Estadísticas

Artículo

Estamos trabajando para incorporar este artículo al repositorio
Consulte el artículo en la página del editor
Consulte la política de Acceso Abierto del editor

Abstract:

Correlation effects on the change of 1J(CH) couplings in model systems I:NCH...H2O and II:CH4...H2O as a function of the H...O distance are discussed. RPA and SOPPA results follow a similar trend in system II. In system I RPA values decrease monotonously as the H...O distance decreases, while SOPPA ones exhibit flat maximum near equilibrium. Such different behavior is ascribed to the π-transmitted component. Intermolecular couplings at the equilibrium geometry of I are analyzed by means of the CLOPPA approach. The larger absolute value of 2hJ(CO) compared to 1hJ(HO) is found to arise from contributions involving a vacant LMO localized in the C-H...O moiety.

Registro:

Documento: Artículo
Título:Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions
Autor:Giribet, C.G.; Ruiz De Azua, M.C.; Vizioli, C.V.; Cavasotto, C.N.
Filiación:Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, (1428) Buenos Aires, Argentina
Molsoft LLC, 3366 N Torrey Pines Ct., San Diego, CA 92037, United States
Palabras clave:C-H...O interactions; Correlation effects; Intermolecular couplings; Localized molecular orbitals; NMR couplings; carbon; hydrogen; oxygen; water; article; complex formation; covalent bond; mathematical analysis; molecular interaction; molecular model
Año:2003
Volumen:4
Número:4
Página de inicio:203
Página de fin:217
DOI: http://dx.doi.org/10.3390/i4040203
Título revista:International Journal of Molecular Sciences
Título revista abreviado:Int. J. Mol. Sci.
ISSN:14220067
CAS:carbon, 7440-44-0; hydrogen, 12385-13-6, 1333-74-0; oxygen, 7782-44-7; water, 7732-18-5
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14220067_v4_n4_p203_Giribet

Referencias:

  • Del Bene, J.E., Perera, S.A., Bartlett, R.J., Elguero, J., Alkorta, I., Lopez-Leonardo, C., Alajarin, M., (2002) J. Am. Chem. Soc., 124, pp. 6393-6397
  • Barfield, M., (2002) J. Am. Chem. Soc., 124, pp. 4158-4168
  • Pecul, M., Sadlej, J., Leszczynski, J., (2001) J. Chem. Phys., 115, pp. 5498-5506
  • Barfield, M., Bergset, J.M., O'Leary, D., (2001) J. Magn. Reson. Chem., 39, pp. S115-S125
  • Chapman, K., Crittenden, D., Bevitt, J., Jordan, M.J.T., Del Bene, J.E., (2001) J. Phys. Chem. A, 105, pp. 5442-5449
  • Barfield, M., Dingley, A.J., Feigon, J., Grzesiek, S., (2001) J. Am. Chem. Soc., 123, pp. 4014-4022
  • Del Bene, J.E., Perera, S.A., Bartlett, R.J., (2001) J. Phys. Chem. A, 105, pp. 930-934
  • Pecul, M., Leszczynski, J., Sadlej, J., (2000) J. Phys. Chem. A, 104, p. 8105
  • Bagno, A., (2000) Chem. Eur. J., 6, pp. 2925-2930
  • (2000) Specialist Periodical Report: Nuclear Magnetic Resonance, 29-31. , Royal Society of Chemistry, London, vol. 30, 2001
  • Green, R.D., (1974) Hydrogen Bonding by C-H Groups, , Mcmillan, London
  • Jeffrey, A., (1991) Hydrogen Bonding in Biological Structures, , Springer, Berlin
  • Giribet, C.G., Vizioli, C.V., Ruiz De Azúa, M.C., Contreras, R.H., Dannenberg, J.J., Masunov, A., (1996) J. Chem. Soc., Faraday Trans., 92, pp. 3029-3033
  • Peralta, J.E., Ruiz De Azúa, M.C., Contreras, R.H., (1999) J. Mol. Struct. (THEOCHEM), 491, pp. 23-31
  • Vizioli, C., Ruiz De Azúa, M.C., Giribet, C.G., Contreras, R.H., Turi, L., Dannenberg, J.J., Rae, I.D., Lazzeretti, P., (1994) J. Phys. Chem., 98, pp. 8858-8861
  • Pecul, M., Leszczynski, J., Sadlej, J., (2000) J. Chem. Phys., 112, pp. 7930-7938
  • Giribet, C.G., Demarco, Ma.D., Ruiz De Azúa, M.C., Contreras, R.H., (1997) Molec. Phys., 91, pp. 105-111
  • Jørgensen, P., Simons, J., (1981) Second Quantization-based Methods in Quantum Chemistry, , Academic Press, London
  • Engelmann, A.R., Contreras, R.H., (1983) Int. J. Quantum Chem., 23, pp. 1033-1045
  • Ruiz De Azúa, M.C., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D., (1986) Int. J. Quantum Chem., S20. , 585-601
  • Diz, A.C., Giribet, C.G., Ruiz De Azúa, M.C., Contreras, R.H., (1990) Int. J. Quantum Chem., 37, pp. 663-677
  • Geertsen, J., Oddershede, J., (1984) Chem. Phys., 90, p. 301
  • Enevoldsen, T., Oddershede, J., Sauer, S.P.A., (1998) Theor. Chem. Acc., 100, pp. 275-284
  • Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Pople, J.A., (1998) Gaussian 98, Revision A.7, , Gaussian, Inc.: Pittsburgh PA
  • Lazzeretti, P., Zanasi, R., (1982) J. Chem. Phys., 77, pp. 2448-2453
  • Lazzeretti, P., (1979) Int. J. Quantum Chem., 15, p. 181
  • Lazzeretti, P., (1979) J. Chem. Phys., 71, pp. 2514-2521
  • Helgaker, T., Jensen, H.J.Aa., Jørgensen, P., Olsen, J., Ruud, K., Ågren, H., Auer, A.A., Vahtras, O., (2001) DALTON, a Molecular Electronic Structure Program, Release 1.2
  • Van Duijneveldt, F.B., (1971) IBM Res. Rep., pp. RJ 945

Citas:

---------- APA ----------
Giribet, C.G., Ruiz De Azua, M.C., Vizioli, C.V. & Cavasotto, C.N. (2003) . Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions. International Journal of Molecular Sciences, 4(4), 203-217.
http://dx.doi.org/10.3390/i4040203
---------- CHICAGO ----------
Giribet, C.G., Ruiz De Azua, M.C., Vizioli, C.V., Cavasotto, C.N. "Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions" . International Journal of Molecular Sciences 4, no. 4 (2003) : 203-217.
http://dx.doi.org/10.3390/i4040203
---------- MLA ----------
Giribet, C.G., Ruiz De Azua, M.C., Vizioli, C.V., Cavasotto, C.N. "Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions" . International Journal of Molecular Sciences, vol. 4, no. 4, 2003, pp. 203-217.
http://dx.doi.org/10.3390/i4040203
---------- VANCOUVER ----------
Giribet, C.G., Ruiz De Azua, M.C., Vizioli, C.V., Cavasotto, C.N. Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions. Int. J. Mol. Sci. 2003;4(4):203-217.
http://dx.doi.org/10.3390/i4040203