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Int. J. Mol. Sci. 2002, 3(8), 907-913; doi:10.3390/i3080907
Article

Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation

, ,  and *
Department of Chemistry and Materials Science, International Research Center of Macromolecular Science, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152, Japan
* Author to whom correspondence should be addressed.
Received: 8 February 2002 / Accepted: 20 February 2002 / Published: 31 August 2002
(This article belongs to the Special Issue Recent Advances in Nuclear Magnetic Shielding Theory)
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Abstract

NMR chemical shifts of the amide proton of a supermolecule, an Nmethylacetamide hydrogen-bonded with a formamide, were calculated as functions of hydrogen-bond length RN…O and hydrogen-bond angles by FPT-GIAO method within the framework of HF/STO 6-31++G(d,p) ab initio MO method. The calculations explained reasonably the experimental data reported previously that the isotropic proton chemical shifts move downfield with a decrease in RN…O. Further, the behavior of proton chemical shift tensor components depending on the hydrogen-bond length and hydrogen-bond angle was discussed.
Keywords: NMR chemical shift/ ab initio MO/ hydrogen bond/ peptides/ polypeptides/ glycine residue NMR chemical shift/ ab initio MO/ hydrogen bond/ peptides/ polypeptides/ glycine residue
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Hori, S.; Yamauchi, K.; Kuroki, S.; Ando, I. Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation. Int. J. Mol. Sci. 2002, 3, 907-913.

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