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Abstract:

The 1H NMR spectra of the title compound in nonpolar and polar solvents and theoretical calculation of spin-spin coupling constants (SSCCs) show that TSJFHf SSCC, where TS stands for "through-space", in polar solvents is amenable to measurement only in the trans conformer. The mechanisms for transmission pathways to such unusual SSCCs are rationalized in terms of the molecular electronic structure. It is stressed that such a result calls for some caution when intending to use TSJFH as a probe to detect the spatial proximity between fluorine and hydrogen atoms. © 2013 American Chemical Society.

Registro:

Documento: Artículo
Título:Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case
Autor:Favaro, D.C.; Contreras, R.H.; Tormena, C.F.
Filiación:Chemistry Institute, University of Campinas, UNICAMP, P.O. Box: 6154, 13084-862 Campinas, Sao Paulo, Brazil
Department of Physics, FCEyN, University of Buenos Aires, Buenos Aires, Argentina
Palabras clave:H NMR spectra; Hydrogen atoms; Polar solvents; Spatial proximity; Spin-spin coupling constants; Study case; Theoretical calculations; Title compounds; Electronic structure; Nuclear magnetic resonance spectroscopy; Atoms
Año:2013
Volumen:117
Número:33
Página de inicio:7939
Página de fin:7945
DOI: http://dx.doi.org/10.1021/jp402618c
Título revista:Journal of Physical Chemistry A
Título revista abreviado:J Phys Chem A
ISSN:10895639
CODEN:JPCAF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v117_n33_p7939_Favaro

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Citas:

---------- APA ----------
Favaro, D.C., Contreras, R.H. & Tormena, C.F. (2013) . Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case. Journal of Physical Chemistry A, 117(33), 7939-7945.
http://dx.doi.org/10.1021/jp402618c
---------- CHICAGO ----------
Favaro, D.C., Contreras, R.H., Tormena, C.F. "Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case" . Journal of Physical Chemistry A 117, no. 33 (2013) : 7939-7945.
http://dx.doi.org/10.1021/jp402618c
---------- MLA ----------
Favaro, D.C., Contreras, R.H., Tormena, C.F. "Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case" . Journal of Physical Chemistry A, vol. 117, no. 33, 2013, pp. 7939-7945.
http://dx.doi.org/10.1021/jp402618c
---------- VANCOUVER ----------
Favaro, D.C., Contreras, R.H., Tormena, C.F. Unusual through-space, TS, pathway for the transmission of JFHf coupling: 2-fluorobenzaldehyde study case. J Phys Chem A. 2013;117(33):7939-7945.
http://dx.doi.org/10.1021/jp402618c