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Psi‐angle dependence of geminal proton–carbonyl‐ 13 C coupling constants in peptides. A theoretical investigation
Author(s) -
Mohanakrishnan P.,
Easwaran K. R. K.
Publication year - 1979
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270120404
Subject(s) - geminal , coupling constant , proton , chemistry , dihedral angle , torsion (gastropod) , amino acid , computational chemistry , physics , stereochemistry , hydrogen bond , molecule , organic chemistry , quantum mechanics , medicine , biochemistry , surgery
Theoretical calculations of the geminal carbonyl‐ 13 C‐ proton coupling constant, 2 J (C′H), in α‐amino acids have been carried out using Dirac Vector model and Penney‐Dirac bond order formulations. The results indicate that the couplings are dependent on the backbone torsion angle psi (ψ) of the amino acid residues in peptides. The meagre available experimental data seem to support the theoretical findings.