Theoretical calculation of the spin-spin interaction in the NMR spectra of a peptide fragment

Communication 3. Vicinal constants of1H...3C and13C...13C for the torsional angle Φ
  • V. N. Solkan
  • V. F. Bystrov
Physical Chemistry


  1. 1.

    The vicinal spin-spin interaction constants (SSIC) between1H and13C nuclei in a peptide fragment, dependent on the rotational state of the N-Cα bond (the torsional angle Φ), were calculated by a quantum chemical method.

  2. 2.

    These SSIC, together with the SSIC of1H-NCα-1H, in general permit a determination of the rotational state of the N-Cα bond in peptide systems.

  3. 3.

    A general tendency toward proportionality between pairs of the following vicinal SSIC was noted:1H...1H and1H...13C,1H...1H and1H...15N,1H...13C and13C...13C,1H...1H and13C...13C.



Peptide Theoretical Calculation Chemical Method Quantum Chemical Torsional Angle 
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Copyright information

© Consultants Bureau 1974

Authors and Affiliations

  • V. N. Solkan
    • 1
  • V. F. Bystrov
    • 1
  1. 1.Shemyakin Institute of the Chemistry of Natural CompoundsAcademy of Sciences of the USSRUSSR

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