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Contreras, R.H.; Llórente, T.; Pagola, G.I.; Bustamante, M.G.; Pasqualini, E.E.; Melo, J.I.; Tormena, C.F. "Qualitative study of substituent effects on NMR15N and 17O chemical shifts" (2009) Journal of Physical Chemistry A. 113(36):9874-9880
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Abstract:

A qualitative approach to analyze the electronic origin of substituent effects on the paramagnetic part of chemical shifts is described and applied to few model systems, where its potentiality can be appreciated. The formulation of this approach is based on the following grounds. The influence of different inter- or intramolecular interactions on a second-order property can be qualitatively predicted if it can be known how they affect the main virtual excitations entering into that second-order property. A set of consistent approximations are introduced in order to analyze the behavior of occupied and virtual orbitais that define some experimental trends of magnetic shielding constants. This approach is applied first to study the electronic origin of methyl-β substituent effects on both 15N and 17O chemical shifts, and afterward it is applied to a couple of examples of long-range substituent effects originated in charge transfer interactions such as the conjugative effect in aromatic compounds and σ-hyperconjugative interactions in saturated multicyclic compounds. © 2009 American Chemical Society.

Registro:

Documento: Artículo
Título:Qualitative study of substituent effects on NMR15N and 17O chemical shifts
Autor:Contreras, R.H.; Llórente, T.; Pagola, G.I.; Bustamante, M.G.; Pasqualini, E.E.; Melo, J.I.; Tormena, C.F.
Filiación:Department of Physics, FCEyN, University of Buenos Aires and CONICET, Buems Aires, Argentina
Argentine National Atomic Energy Commission, Buenos Aires Province, Argentina
Organic Chemistry Department, Chemistry Institute, University of Campinas, P.O. Box 6154, 13084-971, Campinas, São Paulo, Brazil
Palabras clave:Charge transfer interaction; Conjugative effect; Electronic origin; Hyperconjugative interactions; Intramolecular interactions; Magnetic shielding constant; Model system; Qualitative approach; Qualitative study; Second orders; Substituent effect; Virtual excitations; Charge transfer; Ion exchange; Sulfur compounds; Chemical shift
Año:2009
Volumen:113
Número:36
Página de inicio:9874
Página de fin:9880
DOI: http://dx.doi.org/10.1021/jp901926p
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_v113_n36_p9874_Contreras

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Citas:

---------- APA ----------
Contreras, R.H., Llórente, T., Pagola, G.I., Bustamante, M.G., Pasqualini, E.E., Melo, J.I. & Tormena, C.F. (2009) . Qualitative study of substituent effects on NMR15N and 17O chemical shifts. Journal of Physical Chemistry A, 113(36), 9874-9880.
http://dx.doi.org/10.1021/jp901926p
---------- CHICAGO ----------
Contreras, R.H., Llórente, T., Pagola, G.I., Bustamante, M.G., Pasqualini, E.E., Melo, J.I., et al. "Qualitative study of substituent effects on NMR15N and 17O chemical shifts" . Journal of Physical Chemistry A 113, no. 36 (2009) : 9874-9880.
http://dx.doi.org/10.1021/jp901926p
---------- MLA ----------
Contreras, R.H., Llórente, T., Pagola, G.I., Bustamante, M.G., Pasqualini, E.E., Melo, J.I., et al. "Qualitative study of substituent effects on NMR15N and 17O chemical shifts" . Journal of Physical Chemistry A, vol. 113, no. 36, 2009, pp. 9874-9880.
http://dx.doi.org/10.1021/jp901926p
---------- VANCOUVER ----------
Contreras, R.H., Llórente, T., Pagola, G.I., Bustamante, M.G., Pasqualini, E.E., Melo, J.I., et al. Qualitative study of substituent effects on NMR15N and 17O chemical shifts. J Phys Chem A. 2009;113(36):9874-9880.
http://dx.doi.org/10.1021/jp901926p