Understanding proton magnetic shielding in the benzene molecule

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According to the ring current model quoted in textbooks of nuclear magnetic resonance spectroscopy, the downfield chemical shifts of hydrogen nuclei in aromatic molecules is due to intense delocalized currents induced in the π-electron cloud by a magnetic field at right angles to the molecular plane...

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Detalles Bibliográficos
Autor principal: Ferraro, Marta Beatriz
Otros Autores: Lazzeretti, P., Viglione, R.G, Zanasi, R.
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2004
Materias:
CARBON
Acceso en línea:Registro en Scopus
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Aporte de:Registro referencial: Solicitar el recurso aquí
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024 7 |2 scopus  |a 2-s2.0-2342446535 
024 7 |2 cas  |a benzene, 71-43-2; carbon, 7440-44-0; proton, 12408-02-5, 12586-59-3 
030 |a CHPLB 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
100 1 |a Ferraro, Marta Beatriz 
245 1 0 |a Understanding proton magnetic shielding in the benzene molecule 
260 |c 2004 
270 1 0 |m Lazzeretti, P.; Dipartimento di Chimica, Dell'Univ. Studi Modena Reggio E., Via Campi 183, 41100 Modena, Italy; email: lazzeret@unimo.it 
504 |a Lazzeretti, P., Zanasi, R., (1982) J. Chem. Phys., 77, p. 3129 
504 |a Lazzeretti, P., Rossi, E., Zanasi, R., (1982) Nuovo Cimento, 1, p. 70 
504 |a Lazzeretti, P., (2000) Progress in Nuclear Magnetic Resonance Spectroscopy, 36, pp. 1-88. , J.W. Emsley, J. Feeney, Sutcliffe L.H. Elsevier 
504 |a Jameson, C.J., Buckingham, A.D., (1979) J. Phys. Chem., 83, p. 3366 
504 |a Jameson, C.J., Buckingham, A.D., (1980) J. Chem. Phys., 73, p. 5684 
504 |a Lazzeretti, P., Zanasi, R., (1983) Chem. Phys. Lett., 100, p. 67 
504 |a Jackson, J.D., Classical Electrodynamicss (1999) Third Edn., , New York: Wiley. p. 178 
504 |a Lazzeretti, P., (2003) Handbook of Molecular Physics and Quantum Chemistry, Vol. 3, Part 1, Chapter 3, pp. 53-145. , Wilson S. Chichester: Wiley 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1994) Chem. Phys. Lett., 220, p. 299 
504 |a Keith, T.A., Bader, R.F.W., (1996) Can. J. Chem., 74, p. 185 
504 |a Von Ragué Schleyer, P., (2001) Chem. Rev., 101, p. 1115. , and articles therein 
504 |a Lazzeretti, P., (2004) Phys. Chem. Chem. Phys., 6, p. 217 
504 |a Emsley, J.W., Feeney, J., Sutcliffe, L.H., (1967) High Resolution Nuclear Magnetic Resonance Spectroscopy, 1. , Oxford: Pergamon Press. p. 63 
504 |a Fleischer, U., Kutzelnigg, W., Lazzeretti, P., Mühlenkamp, V., (1994) J. Am. Chem. Soc., 116, p. 5298 
504 |a Lazzeretti, P., Malagoli, M., Zanasi, R., (1995) J. Chem. Phys., 102, p. 9619 
504 |a Ligabue, A., Lazzeretti, P., (2002) J. Chem. Phys., 116, p. 964 
504 |a Sauer, S.P.A., Paidarová, I., Oddershede, J., (1994) Mol. Phys., 81, p. 87 
504 |a Sauer, S.P.A., Paidarová, I., Oddershede, J., (1994) Theor. Chim. Acta, 88, p. 351 
504 |a Diercksen, G., McWeeny, R., (1966) J. Chem. Phys., 44, p. 3554 
504 |a Gomes, J.A.N.F., (1983) J. Chem. Phys., 78, p. 4585 
504 |a Gomes, J.A.N.F., (1983) Phys. Rev. a, 28, p. 559 
504 |a note; Salem, L., (1966) The Molecular Orbital Theory of Conjugated Systems, , New York: Benjamin Inc 
506 |2 openaire  |e Política editorial 
520 3 |a According to the ring current model quoted in textbooks of nuclear magnetic resonance spectroscopy, the downfield chemical shifts of hydrogen nuclei in aromatic molecules is due to intense delocalized currents induced in the π-electron cloud by a magnetic field at right angles to the molecular plane. By using the Biot-Savart law, it was found that the delocalized ring currents deshield the out-of-plane component of proton shielding tensor via an essentially local mechanism taking place in the close vicinity of protons. The π ring currents over distant carbons shield the protons. π and σ electrons deshield benzene protons via different mechanisms clearly observed in plots of the shielding density function defined in the text. These results provide a novel interpretation of the phenomenology and suggest that the familiar model for interpreting chemical shifts of aromatics should be revised. © 2004 Published by Elsevier B.V.  |l eng 
536 |a Detalles de la financiación: Universidad de Buenos Aires, UBACYT X-098 
536 |a Detalles de la financiación: Ministero dell’Istruzione, dell’Università e della Ricerca, MIUR 
536 |a Detalles de la financiación: Financial support to this work from Proyecto del Programa de Cooperación Argentino-Italiana SECYT-MAE, código IT/PA03-EX11/082, the Italian MURST (Ministero dell'Università e della Ricerca Scientifica e Tecnologica), via 60% and FIRB funds, from the University of Buenos Aires (UBACYT X-098), and from the Argentinian CONICET, is gratefully acknowledged. 
593 |a Departamento de Física, Fac. de Ciencias Exactas Y Naturales, Pab. I, (1428) Buenos Aires, Argentina 
593 |a Dipartimento di Chimica, Dell'Univ. Studi Modena Reggio E., Via Campi 183, 41100 Modena, Italy 
593 |a Dipartimento di Chimica, Dell'Univ. degli Studi di Salerno, via S. Allende, 84081 Baronissi (SA), Italy 
650 1 7 |2 spines  |a CARBON 
690 1 0 |a AROMATIC COMPOUND 
690 1 0 |a BENZENE 
690 1 0 |a PROTON 
690 1 0 |a ARTICLE 
690 1 0 |a DENSITY FUNCTIONAL THEORY 
690 1 0 |a ELECTRIC CURRENT 
690 1 0 |a ELECTRON 
690 1 0 |a MODEL 
690 1 0 |a MOLECULAR MECHANICS 
690 1 0 |a MOLECULE 
690 1 0 |a PHENOMENOLOGY 
690 1 0 |a PROTON NUCLEAR MAGNETIC RESONANCE 
700 1 |a Lazzeretti, P. 
700 1 |a Viglione, R.G. 
700 1 |a Zanasi, R. 
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