Issue 23, 2023

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

Abstract

Curcumin and its derivatives possess intramolecular low-barrier hydrogen bonds for intramolecular proton transfer. The π-delocalization in the OCCCO framework of the hydrogen bond in these compounds is reorganized concomitantly with the proton transfer. To characterize the hydrogen bond and π-delocalization, we performed path integral molecular dynamics simulations, revealing that although the proton migration and reorganization of the π-delocalized structure showed a positive correlation, the correlation was weak.

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

Article information

Article type
Paper
Submitted
20 Apr 2023
Accepted
23 May 2023
First published
31 May 2023

Phys. Chem. Chem. Phys., 2023,25, 15798-15806

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

T. Udagawa, H. Yabushita, H. Tanaka, K. Kuwahata and M. Tachikawa, Phys. Chem. Chem. Phys., 2023, 25, 15798 DOI: 10.1039/D3CP01821K

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