DFT STUDY OF GEOMETRIC ISOMERIZATION AND KETO–ENOL TAUTOMERIZATION OF DIHYDROXYFUMARIC ACID

A total of 45 isomers of dihydroxyfumaric acid (DHF), including 23 keto and 22 enediol forms, were identified and their geometrical isomerization and tautomerization was studied at the B3LYP level of theory using the 6–311++G(2df,2p) basis set in the gas phase and aqueous solution, and three most s...

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Bibliographic Details

Published in:	Studia Universitatis Babes-Bolyai Chemia
Main Authors:	Natalia BOLOCAN, Gheorghe DUCA
Format:	Article
Language:	English
Published:	Babes-Bolyai University 2021-12-01
Subjects:	dihydroxifumaric acid, keto-enol tautomerism, dft study.
Online Access:	https://studia.reviste.ubbcluj.ro/index.php/chemia/article/view/7833