Structure of the products of condensation of hydroxylamine with trifluoromethyl-beta-diketones: assignments of the diastereotopic protons of the 4-methylene group in 5-hydroxy-5-trifluoromethyl-delta2-isoxazolines |
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| Authors: | Sanz Dionisia Claramunt Rosa M Singh Shiv P Kumar Vinod Aggarwal Ranjana Elguero José Alkorta Ibon |
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| Institution: | Departamento de Química Orgánica y Bio-Orgánica, Universidad Nacional de Educación a Distancia (UNED), Facultad de Ciencias, Senda del Rey 9, E-28040 Madrid, Spain. dsanz@ccia.uned.es |
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| Abstract: | The combined use of 1H NMR spectroscopy with theoretical calculations of chemical shifts (GIAO) and coupling constants (B3LYP/6-311 ++G**) of a 5-hydroxy-5-trifluoromethyl-Delta2-isoxazoline has enabled solving the problem of the assignments of the diastereotopic protons in this compound. This result has been extended to 5-hydroxy-5-trifluoromethyl-Delta2-pyrazolines and the corresponding 5-trichloromethyl derivatives. |
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| Keywords: | 1H NMR 13C NMR 15N NMR 19F NMR DFT GIAO calculations coupling‐constant calculations |
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