Ab initio quantum-mechanical calculations of magnetic shielding constants of 13C, 15N and 19F in CF 3X(X = H,F,CN,CI,NO) |
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| Authors: | S.K. Garg John S. Tse |
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| Affiliation: | Division of Chemistry, National Research Council of Canada, Ottawa, Canada K1A 0R6 |
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| Abstract: | The magnetic shielding constants for 13C, 15N and 19F nuclei are calculated in the title compounds with several GIAO basis sets. Better overall agreement with experimental data is obstained with the 6-311G basis set. |
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