Statistical analysis of (13)C and (15)N NMR chemical shifts from GIAO/B3LYP/6-311 + + G** calculated absolute shieldings |
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| Authors: | Blanco Fernando Alkorta Ibon Elguero José |
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| Institution: | Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain. |
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| Abstract: | The (13)C and (15)N absolute shieldings of 28 compounds have been calculated at the GIAO/B3LYP/6-311 + + G** level to complete a collection of data already published. This has allowed us to devise new equations relating delta and sigma for these nuclei based on 461 points ((13)C) and 70(72) points ((15)N). |
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| Keywords: | 13C NMR 15N NMR GIAO |
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