Nuclear quantum and H/D isotope effects on intramolecular hydrogen bond in curcumin-Reference-Cited by-同舟云学术

Nuclear quantum and H/D isotope effects on intramolecular hydrogen bond in curcumin

Published:2023 Issue:23 Volume:25 Page:15798-15806
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Udagawa Taro¹^ORCID,Yabushita Hinata¹,Tanaka Hikaru¹,Kuwahata Kazuaki²,Tachikawa Masanori²^ORCID

Affiliation:

1. Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido 1-1, Gifu 501-1193, Japan

2. Graduate School of NanobioScience, Yokohama City University, 22-2 Seto, Kanazawa-ku, Yokohama 236-0027, Japan

Abstract

Low-barrier hydrogen bond in curcumin and hemicurcuminoids are studied. Path integral molecular dynamics simulations reveal that the correlation between the proton migration and the reorganization of the π-delocalized structure is not so strong.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP01821K

Reference21 articles.

1. Curcumin-From Molecule to Biological Function

2. Recent developments in chemistry and biology of curcumin analogues

3. A study of the tautomerism of β-dicarbonyl compounds with special emphasis on curcuminoids

4. Structures of Hemi-Curcuminoids in the Solid State and in Solution

5. Proton Probability Distribution in the O···H···O Low-Barrier Hydrogen Bond: A Combined Solid-State NMR and Quantum Chemical Computational Study of Dibenzoylmethane and Curcumin

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