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Pérez, J.E.; Ortiz, F.S.; Contreras, R.H.; Giribet, C.G.; De Azúa, M.C.R. "Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants" (1990) Journal of Molecular Structure: THEOCHEM. 210(C):193-198
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Abstract:

A general numerical method for the calculation of the diamagnetic spin-orbital (DSO) contribution to the nuclear spin-spin coupling is presented. Cylindrical coordinates are used to carry out the integration of the perturbative Hamiltonian in order to overcome the singularities which are present at the sites of the coupled nuclei. Advantages and shortcomings of the present method with respect to others already published are discussed. The decomposition of the DSO coupling in terms of localized orbitais describing bonds or lone pairs is also proposed in order to predict in simple terms which bonds or lone pairs yield important contributions to the coupling. This method is thus particularly useful in the analysis of the "through-space" transmission of the DSO interaction. © 1990.

Registro:

Documento: Artículo
Título:Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants
Autor:Pérez, J.E.; Ortiz, F.S.; Contreras, R.H.; Giribet, C.G.; De Azúa, M.C.R.
Filiación:Departamento de Química y Física, Fac. de Cs. Exactas, Fisicoquimicas y Naturales, Uniuersidad Nacional de Río Cuarto, Río Cuarto, CordobaArgentina
Departamento de Física, Fac. de Cs. Exactas y Naturales, Uniuersidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) Buenos AiresArgentina
Año:1990
Volumen:210
Número:C
Página de inicio:193
Página de fin:198
DOI: http://dx.doi.org/10.1016/0166-1280(90)80041-L
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v210_nC_p193_Perez

Referencias:

  • Ramsey, Electron Coupled Interactions between Nuclear Spins in Molecules (1955) Physical Review, 91, p. 303
  • Scuseria, (1986) Chem. Phys., 107, p. 417
  • Guest, Saunders, Overill, An investigation of self-consistent field perturbation theory applied to the calculation of nuclear spin-spin coupling constants (1978) Molecular Physics, 35, p. 427
  • Galasso, (1983) J. Mol. Struct. (Theochem), 93, p. 201
  • Scuseria, Contreras, Ab initio calculations of through-space nuclear spin?spin coupling constants with theIPPP method (1986) International Journal of Quantum Chemistry, 20 S, p. 603
  • Overill, Guest, (1983) Chem. Phys. Lett., 98, p. 229
  • Lazzeretti, Rossi, Zanasi, (1984) J. Chem. Phys., 80, p. 315
  • Galasso, Lazzeretti, Rossi, Zanasi, (1983) J. Chem. Phys., 79, p. 1554
  • Lee, Schulman, (1979) J. Chem. Phys., 70, p. 1530
  • Matsuoka, Aoyama, (1980) J. Chem. Phys., 73, p. 5718
  • The relation used is:; de Azua, Diz, Giribet, Contreras, Rae, A polarization propagator analysis of through-space spin-spin coupling constants:19F-19F couplings (1986) International Journal of Quantum Chemistry, 20 S, p. 585
  • Diz, de Azua, Giribet, Contreras, The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings (1990) International Journal of Quantum Chemistry, 37, p. 663
  • Atkinson, (1978) An Introduction to Numerical Analysis, , Wiley, New York
  • Snyder, Basch, (1972) Molecular Wavefunctions, , Wiley, New York
  • There is a misprint in the Jdso (HD) value quoted by Matsuoka and Aoyama. The number given here was evaluated following their method. The values for 10, 20, 30 and 40 integration points are −0.031213, −0.056003, −0.55956 and −0.055955 Hz, respectively; Levine, (1983) Quantum Chemistry, , 3rd edn., Allyn and Bacon, Boston, MA

Citas:

---------- APA ----------
Pérez, J.E., Ortiz, F.S., Contreras, R.H., Giribet, C.G. & De Azúa, M.C.R. (1990) . Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants. Journal of Molecular Structure: THEOCHEM, 210(C), 193-198.
http://dx.doi.org/10.1016/0166-1280(90)80041-L
---------- CHICAGO ----------
Pérez, J.E., Ortiz, F.S., Contreras, R.H., Giribet, C.G., De Azúa, M.C.R. "Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants" . Journal of Molecular Structure: THEOCHEM 210, no. C (1990) : 193-198.
http://dx.doi.org/10.1016/0166-1280(90)80041-L
---------- MLA ----------
Pérez, J.E., Ortiz, F.S., Contreras, R.H., Giribet, C.G., De Azúa, M.C.R. "Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants" . Journal of Molecular Structure: THEOCHEM, vol. 210, no. C, 1990, pp. 193-198.
http://dx.doi.org/10.1016/0166-1280(90)80041-L
---------- VANCOUVER ----------
Pérez, J.E., Ortiz, F.S., Contreras, R.H., Giribet, C.G., De Azúa, M.C.R. Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants. J. Mol. Struct. THEOCHEM. 1990;210(C):193-198.
http://dx.doi.org/10.1016/0166-1280(90)80041-L