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VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane

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Abstract

A new strategy of total lineshape analysis of the multiplet structure of NMR spectra was proposed and a VALISA program was developed to implement the computational procedure. Evaluation of the new technique taking a solution of several test problems and the complete analysis of the 1H NMR spectrum of trans-1,2-dibromocyclopentane as examples showed its high efficiency. Using a complete set of vicinal spin-spin coupling constants, detailed conformational analysis of this molecule was carried out and a more correct model for the description of conformational interconversions of the five-membered cycles was proposed. Conformational behavior of trans-1,2-dibromocyclopentane molecule can be reasonably described assuming large-amplitude molecular vibrations along a sector of the pseudorotation path, containing mostly diequatorial conformations.

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Authors and Affiliations

  1. Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory, Moscow, 119899, Russian Federation

    S. V. Zubkov, S. S. Golotvin & V. A. Chertkov

Authors
  1. S. V. Zubkov
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  2. S. S. Golotvin
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  3. V. A. Chertkov
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Zubkov, S.V., Golotvin, S.S. & Chertkov, V.A. VALISA: a new procedure for total lineshape analysis of NMR spectra. Conformational analysis of trans-1,2-dibromocyclopentane. Russian Chemical Bulletin 51, 1222–1230 (2002). https://doi.org/10.1023/A:1020948412771

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