Artículo
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 and CONICET, Buenos Aires, Argentina Department of Chemistry, Rice University, Houston, TX 77005-1892, United States |
| Año: | 2005 |
| Volumen: | 48 |
| Número: | 1C |
| Página de inicio: | 127 |
| Página de fin: | 139 |
| DOI: | http://dx.doi.org/10.1016/S0065-3276(05)48009-0 |
| 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_n1C_p127_Contreras |
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(1C), 127-139.http://dx.doi.org/10.1016/S0065-3276(05)48009-0
---------- 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, no. 1C (2005) : 127-139.http://dx.doi.org/10.1016/S0065-3276(05)48009-0
---------- 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, no. 1C, 2005, pp. 127-139.http://dx.doi.org/10.1016/S0065-3276(05)48009-0
---------- 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(1C):127-139.http://dx.doi.org/10.1016/S0065-3276(05)48009-0
