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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Autores principales: Contreras, Rubén Horacio, Peralta, Juan Ernesto, Barone, Verónica, Scuseria, Gustavo E.
Publicado: 2005
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v48_n_p127_Contreras
http://hdl.handle.net/20.500.12110/paper_00653276_v48_n_p127_Contreras
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_00653276_v48_n_p127_Contreras2023-06-08T15:06:03Z Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes Contreras, Rubén Horacio Peralta, Juan Ernesto Barone, Verónica Scuseria, Gustavo E. 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. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Barone, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v48_n_p127_Contreras http://hdl.handle.net/20.500.12110/paper_00653276_v48_n_p127_Contreras
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
author Contreras, Rubén Horacio
Peralta, Juan Ernesto
Barone, Verónica
Scuseria, Gustavo E.
spellingShingle Contreras, Rubén Horacio
Peralta, Juan Ernesto
Barone, Verónica
Scuseria, Gustavo E.
Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
author_facet Contreras, Rubén Horacio
Peralta, Juan Ernesto
Barone, Verónica
Scuseria, Gustavo E.
author_sort Contreras, Rubén Horacio
title Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
title_short Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
title_full Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
title_fullStr Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
title_full_unstemmed Theoretical NMR nJ(13C,13C) Scalar Couplings as Probes to Study Diamagnetic Ring Currents in Fullerenes
title_sort theoretical nmr nj(13c,13c) scalar couplings as probes to study diamagnetic ring currents in fullerenes
publishDate 2005
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00653276_v48_n_p127_Contreras
http://hdl.handle.net/20.500.12110/paper_00653276_v48_n_p127_Contreras
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AT scuseriagustavoe theoreticalnmrnj13c13cscalarcouplingsasprobestostudydiamagneticringcurrentsinfullerenes
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