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

S. Hori¹  K. Yamauchi¹  S. Kuroki¹ 

[1] Department of Chemistry and Materials Science, International Research Center of Macromolecular Science, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152, Japan

关键词: NMR chemical shift;    ab initio MO;    hydrogen bond;    peptides;    polypeptides;    glycine residue;   

DOI  :  10.3390/i3080907

来源: mdpi

【 摘 要 】

NMR chemical shifts of the amide proton of a supermolecule, an N-methylacetamide hydrogen-bonded with a formamide, were calculated as functions of hydrogen-bond length R_N…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 R_N…O. Further, the behavior of proton chemical shift tensor components depending on the hydrogen-bond length and hydrogen-bond angle was discussed.

【 授权许可】

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