Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin-spin coupling constants in C60
Authors: Micha
Jaszu
ski1; Kenneth Ruud2; Trygve Helgaker3
Source: Molecular Physics, Volume 101, Number 13, 10 July 2003 , pp. 1997-2002(6)
Publisher: Taylor and Francis Ltd
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Abstract:
Density-functional theory is used to study the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constants in C60. Knowledge of these coupling constants may help in the analysis of future experimental NMR studies of 13C-enriched C60. At the Becke 3-parameter Lee-Yang-Parr (B3LYP) Kohn-Sham level, the one-bond couplings within pentagons and between pentagons are 62 Hz and 77 Hz, respectively; the corresponding geminal couplings are 7 Hz and 1 Hz, respectively. Except for the vicinal couplings (about 4 Hz), the long-range couplings are all 1 Hz or smaller. This is the largest theoretical calculation to date of the complete set of indirect nuclear spin-spin coupling constants of a molecular system; it has been made possible by solving the response equations only for the perturbing operators related to one nuclear magnetic moment, making the calculation feasible.Document Type: Research article
DOI: 10.1080/0026897031000109301
Affiliations: 1: Institute of Organic Chemistry Polish Academy of Sciences 01 224 Warszawa Kasprzaka 44 Poland 2: Department of Chemistry University of Tromsø N-9037 Tromsø Norway 3: Department of Chemistry University of Oslo Box 1033 Blindern N-0315 Oslo Norway
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