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Calculation of trans-hydrogen-bond 13C-15N three-bond and other scalar J-couplings in cooperative peptide models. A density functional theory study.
Autorzy
Rok wydania
2004
Czasopismo
Journal of the American Chemical Society
Numer woluminu
126
Strony
14190-14197
DOI
10.1021/ja0492788
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
We report B3LYP DFT calculations on peptide models that consider the effects of cooperative interactions with proximate H-bonds and local geometry at the H-bonding site upon trans-H-bond 13C−15N three-bond scalar J-couplings. The calculations predict that cooperative interactions with other H-bonds within a H-bonding chain can significantly increase the magnitude of these couplings. Such increases are due to a combination of the presence of the neighboring H-bonds and the slight increase in CO distances expected for peptide H-bonds near the centers of H-bonding chains. The energies of H-bonds inferred from H-bonding distances, alone, could be significantly in error if the effects of neighboring H-bonds are ignored.
Słowa kluczowe
Chemical calculations, Coupling reactions, Mathematical methods, Oligomers
Adres publiczny
https://doi.org/10.1021/ja0492788
Strona internetowa wydawcy
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