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 journalArticlepeer-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 languageEnglish
Pages (from-to)7428-7429
Number of pages2
JournalJournal of the American Chemical Society
Volume126
Issue number24
DOIs
StatePublished - Jun 23 2004
Externally publishedYes

Fingerprint

Dive into the research topics of 'Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C70'. Together they form a unique fingerprint.

Cite this