Structure of the products of condensation of hydroxylamine with trifluoromethyl‐β‐diketones: assignments of the diastereotopic protons of the 4‐methylene group in 5‐hydroxy‐5‐trifluoromethyl‐Δ 2 ‐isoxazolines | Zendy

Sanz Dionisia | Zendy; Claramunt Rosa M. | Zendy; Singh Shiv P. | Zendy; Kumar Vinod | Zendy; Aggarwal Ranjana | Zendy; Elguero José | Zendy; Alkorta Ibon | Zendy

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Structure of the products of condensation of hydroxylamine with trifluoromethyl‐β‐diketones: assignments of the diastereotopic protons of the 4‐methylene group in 5‐hydroxy‐5‐trifluoromethyl‐Δ 2 ‐isoxazolines

Author(s) -

Sanz Dionisia,

Claramunt Rosa M.,

Singh Shiv P.,

Kumar Vinod,

Aggarwal Ranjana,

Elguero José,

Alkorta Ibon

Publication year - 2005

Publication title -

magnetic resonance in chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.483

H-Index - 72

eISSN - 1097-458X

pISSN - 0749-1581

DOI - 10.1002/mrc.1676

Subject(s) - chemistry , trifluoromethyl , methylene , hydroxylamine , coupling constant , nuclear magnetic resonance spectroscopy , condensation , chemical shift , medicinal chemistry , proton nmr , stereochemistry , computational chemistry , organic chemistry , alkyl , physics , particle physics , thermodynamics

The combined use of 1 H NMR spectroscopy with theoretical calculations of chemical shifts (GIAO) and coupling constants (B3LYP/6‐311 ++G**) of a 5‐hydroxy‐5‐trifluoromethyl‐Δ 2 ‐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‐Δ 2 ‐pyrazolines and the corresponding 5‐trichloromethyl derivatives. Copyright © 2005 John Wiley & Sons, Ltd.

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