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Abstract:

In this work J(13C,13C) coupling constants and the principal components of nuclear magnetic shielding constants in the C60, C70, and C60 ( 6 - ) fullerenes are calculated at the B3LYP/cc-pCVDZ-sd level using optimized B3LYP/cc-pCVDZ geometries. Indirect spin-spin couplings are utilized to study local diamagnetic ring currents in fullerenes. In unsaturated carbon containing compounds, the Fermi contact (FC) contribution to long-range nJ(13C,13C) (n>4) coupling constants is mainly transmitted through the mobile π-electronic system following a few simple rules: the alternating sign-rule and the pathway invariance. Besides, the absolute value of such a coupling decreases slowly when increasing the number of bonds separating the coupled nuclei. Without explicitly addressing the controversial topic of the aromaticity of fullerenes, we show that the π-transmitted components of the FC contribution provide information on factors affecting ring currents in fullerenes. © 2005 Elsevier Inc. All rights reserved.

Registro:

Documento: Artículo
Título:Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
Autor:Contreras, R.H.; Peralta, J.E.; Barone, V.; Scuseria, G.E.
Filiación:Department of Physics, FCEyN, University of Buenos Aires, Buenos Aires, Argentina
Department of Chemistry, Rice University, Houston, TX 77005-1892, United States
Año:2005
Volumen:48
Página de inicio:127
DOI: http://dx.doi.org/10.1016/S0065-3276(05)48002-8
Título revista:Advances in Quantum Chemistry
Título revista abreviado:Adv. Quantum Chem.
ISSN:00653276
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v48_n_p127_Contreras

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Citas:

---------- APA ----------
Contreras, R.H., Peralta, J.E., Barone, V. & Scuseria, G.E. (2005) . Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes. Advances in Quantum Chemistry, 48, 127.
http://dx.doi.org/10.1016/S0065-3276(05)48002-8
---------- CHICAGO ----------
Contreras, R.H., Peralta, J.E., Barone, V., Scuseria, G.E. "Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes" . Advances in Quantum Chemistry 48 (2005) : 127.
http://dx.doi.org/10.1016/S0065-3276(05)48002-8
---------- MLA ----------
Contreras, R.H., Peralta, J.E., Barone, V., Scuseria, G.E. "Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes" . Advances in Quantum Chemistry, vol. 48, 2005, pp. 127.
http://dx.doi.org/10.1016/S0065-3276(05)48002-8
---------- VANCOUVER ----------
Contreras, R.H., Peralta, J.E., Barone, V., Scuseria, G.E. Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes. Adv. Quantum Chem. 2005;48:127.
http://dx.doi.org/10.1016/S0065-3276(05)48002-8