NDLI: Conversion of flavonoids and their conformation by NMR and DFT

Content Provider	Springer Nature Link
Author	Shin, Soon Young Koh, Dongsoo Ahn, Seunghyun Lim, Yoongho Hwang, Doseok Yong, Yeonjoong
Copyright Year	2014
Abstract	Wide range of various biological activities of chalcones motivated the syntheses of three chalcone derivatives. The conversion to flavanones was confirmed by $^{1}$H- nuclear magnetic resonance (NMR) spectral data. The reason for the aforesaid conversion was elucidated based on the potential energy values of the derivatives, calculated using the density functional theory based on the Hatree-Fock method with B3LYP functional and the 6–31G* basis set. The rate constants of the derivatives were obtained from the NMR data, and the relevant transition states were considered to explain the relationship between the rate constants and the potential energy differences. These findings can help us predict the molecular stabilities of flavonoids, including chalcones and flavanones, using density functional theory calculations.
Starting Page	561
Ending Page	564
Page Count	4
File Format	PDF
ISSN	17382203
Journal	Journal of the Korean Society for Applied Biological Chemistry
Volume Number	57
Issue Number	5
e-ISSN	2234344X
Language	English
Publisher	The Korean Society for Applied Biological Chemistry
Publisher Date	2014-09-22
Publisher Place	Seoul
Access Restriction	Subscribed
Subject Keyword	chalcone density functional theory flavanone Applied Microbiology Biological Techniques nuclear magnetic resonance Bioorganic Chemistry conversion
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Biochemistry, Genetics and Molecular Biology

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