Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes

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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 loca...

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Autor principal: Contreras, Rubén Horacio
Otros Autores: Peralta, J.E, Barone, V., Scuseria, G.E
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: Academic Press Inc. 2005
Acceso en línea:Registro en Scopus
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100 1 |a Contreras, Rubén Horacio 
245 1 0 |a Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes 
260 |b Academic Press Inc.  |c 2005 
270 1 0 |m Contreras, R.H.; Department of Physics, FCEyN, University of Buenos Aires, Buenos Aires, Argentina 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
536 |a Detalles de la financiación: EEC-0118007, NSF-CHE9982156 
536 |a Detalles de la financiación: Welch Foundation 
536 |a Detalles de la financiación: Intel Corporation 
536 |a Detalles de la financiación: Rice University, EIA-0216467 
536 |a Detalles de la financiación: Secretaría de Ciencia y Técnica, Universidad de Buenos Aires, X222 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas, PIP 2140 
536 |a Detalles de la financiación: RHC gratefully acknowledges economic support from UBACyT (X222) and CONICET (PIP 2140). This work was supported by the Nanoscale Science and Engineering Initiative of the National Science Foundation under NSF Award Number EEC-0118007, NSF-CHE9982156. Calculations were performed at the Rice Terascale Cluster funded by NSF under Grant EIA-0216467, Intel, HP, and the Welch Foundation. 
593 |a Department of Physics, FCEyN, University of Buenos Aires, Buenos Aires, Argentina 
593 |a Department of Chemistry, Rice University, Houston, TX 77005-1892, United States 
700 1 |a Peralta, J.E. 
700 1 |a Barone, V. 
700 1 |a Scuseria, G.E. 
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