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Herr, T.; Ferraro, M.B.; Contreras, R.H. "Calculation of substituent electric fields" (1992) Journal of Molecular Structure: THEOCHEM. 254(C):261-270
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Abstract:

A method for calculating the intramolecular electric field produced by a substituent group is presented. The electric field produced by a substituent at a chosen point is evaluated by the con- tribution to that field of a molecular fragment, which is defined through a localization procedure. This electric field is also evaluated using a numerical method. The calculations are done at the INDO level. © 1992.

Registro:

Documento: Artículo
Título:Calculation of substituent electric fields
Autor:Herr, T.; Ferraro, M.B.; Contreras, R.H.
Filiación:Depto. de Física de la Facultad de Ciencias Exactas y Naturales de la Universidad de Buenos Airos, Ciudad Universitaria, Pab. I, 1428 Buenos AiresArgentina
Año:1992
Volumen:254
Número:C
Página de inicio:261
Página de fin:270
DOI: http://dx.doi.org/10.1016/0166-1280(92)80070-3
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_v254_nC_p261_Herr

Referencias:

  • Buckingham, CHEMICAL SHIFTS IN THE NUCLEAR MAGNETIC RESONANCE SPECTRA OF MOLECULES CONTAINING POLAR GROUPS (1960) Canadian Journal of Chemistry, 38, p. 300
  • Stone, (1981) Chem. Phys. Lett., 83, p. 233
  • Marshall, Pople, Nuclear magnetic shielding of a hydrogen atom in an electric field (1958) Molecular Physics, 1, p. 199
  • Engelman, Contreras, Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033
  • Neumann, Moskowitz, (1968) J. Chem. Phys., 49, p. 2056
  • Pitzer, Kern, Lipscomb, (1962) J. Chem. Phys., 37, p. 267
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  • Sutton, (1965) Tables of Interatomic Distances and Configurations in Molecules and Ions, , Supplement
  • Pople, Gordon, (1967) J. Am. Chem. Soc., 89, p. 4253
  • Dobosh, (1974) QCPE, 10, p. 141
  • Lazzeretti, Zanasi, (1989) Adv. Chem. Phys., 75, p. 507. , and references cited therein
  • Bruegel, (1979) Handbook of NMR Spectral Parameters, , Heyden, London
  • Atkinson, (1978) An Introduction to Numerical Analysis, p. 231. , Wiley

Citas:

---------- APA ----------
Herr, T., Ferraro, M.B. & Contreras, R.H. (1992) . Calculation of substituent electric fields. Journal of Molecular Structure: THEOCHEM, 254(C), 261-270.
http://dx.doi.org/10.1016/0166-1280(92)80070-3
---------- CHICAGO ----------
Herr, T., Ferraro, M.B., Contreras, R.H. "Calculation of substituent electric fields" . Journal of Molecular Structure: THEOCHEM 254, no. C (1992) : 261-270.
http://dx.doi.org/10.1016/0166-1280(92)80070-3
---------- MLA ----------
Herr, T., Ferraro, M.B., Contreras, R.H. "Calculation of substituent electric fields" . Journal of Molecular Structure: THEOCHEM, vol. 254, no. C, 1992, pp. 261-270.
http://dx.doi.org/10.1016/0166-1280(92)80070-3
---------- VANCOUVER ----------
Herr, T., Ferraro, M.B., Contreras, R.H. Calculation of substituent electric fields. J. Mol. Struct. THEOCHEM. 1992;254(C):261-270.
http://dx.doi.org/10.1016/0166-1280(92)80070-3