A theoretical study of multinuclear coupling constants in pyrazoles |
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| Authors: | Claramunt Rosa M Sanz Dionisia Alkorta Ibon Elguero José |
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| Institution: | Departamento de Química Orgánica y Bio-Orgánica, UNED, Facultad de Ciencias, Senda del Rey 9, E-28040 Madrid, Spain. |
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| Abstract: | The 243 coupling constants of eight N-R-pyrazoles R=H, CH3, C6H5, COCH3, NH2, NO2, SO2CF3, Si(CH3)3] have been calculated and compared with 131 experimental values. The agreement is good and can be used to estimate new couplings. The whole collection has been statistically analyzed. |
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| Keywords: | pyrazoles coupling constants 1H NMR 13C NMR 15N NMR DFT calculations |
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