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 * email
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)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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
PDF Full-text Download PDF Full-Text [197 KB, uploaded 19 June 2014 00:02 CEST]

Export to BibTeX |
EndNote


MDPI and ACS Style

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.

AMA Style

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. International Journal of Molecular Sciences. 2002; 3(8):907-913.

Chicago/Turabian Style

Hori, S.; Yamauchi, K.; Kuroki, S.; Ando, I. 2002. "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. 3, no. 8: 907-913.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert