Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C70

Juan E. Peralta; Verónica Barone; Gustavo E. Scuseria; Rubén H. Contreras

doi:10.1021/ja048141e

Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C₇₀

Juan E. Peralta, Verónica Barone, Gustavo E. Scuseria, Rubén H. Contreras

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

We calculate NMR spin-spin coupling constants in the C₇₀ fullerene by means of density functional theory. We show that using a hybrid density functional (B3LYP) and an adequate basis set (cc-pCVDZ-sd), excellent agreement with experimental values can be achieved for one-bond couplings. These benchmark calculations suggest that theoretical predictions of NMR spin-spin couplings can be extremely valuable for discerning structural information of fullerenes.

Original language	English
Pages (from-to)	7428-7429
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	126
Issue number	24
DOIs	https://doi.org/10.1021/ja048141e
State	Published - Jun 23 2004
Externally published	Yes

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abstract = "We calculate NMR spin-spin coupling constants in the C70 fullerene by means of density functional theory. We show that using a hybrid density functional (B3LYP) and an adequate basis set (cc-pCVDZ-sd), excellent agreement with experimental values can be achieved for one-bond couplings. These benchmark calculations suggest that theoretical predictions of NMR spin-spin couplings can be extremely valuable for discerning structural information of fullerenes.",

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AU - Peralta, Juan E.

AU - Barone, Verónica

AU - Scuseria, Gustavo E.

AU - Contreras, Rubén H.

PY - 2004/6/23

Y1 - 2004/6/23

N2 - We calculate NMR spin-spin coupling constants in the C70 fullerene by means of density functional theory. We show that using a hybrid density functional (B3LYP) and an adequate basis set (cc-pCVDZ-sd), excellent agreement with experimental values can be achieved for one-bond couplings. These benchmark calculations suggest that theoretical predictions of NMR spin-spin couplings can be extremely valuable for discerning structural information of fullerenes.

AB - We calculate NMR spin-spin coupling constants in the C70 fullerene by means of density functional theory. We show that using a hybrid density functional (B3LYP) and an adequate basis set (cc-pCVDZ-sd), excellent agreement with experimental values can be achieved for one-bond couplings. These benchmark calculations suggest that theoretical predictions of NMR spin-spin couplings can be extremely valuable for discerning structural information of fullerenes.

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Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C₇₀

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