DFT investigation on the decarboxylation mechanism of ortho hydroxy benzoic acids with acid catalysis

A density functional theory (DFT) study was performed to explore the mechanisms of the acid-catalyzed decarboxylation reaction of salicylic acids using the B3LYP method with 6-31++G(d,p) basis set in both gas phase and aqueous environment. The α-protonated cation of carboxylate acid was formed durin...

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Veröffentlicht in:	Journal of molecular modeling 2016-03, Vol.22 (3), p.56-56, Article 56
Hauptverfasser:	Hu, Yanying, Gao, Lu, Dai, Zhoutong, Sun, Guojuan, Zhang, Tongcun, Jia, Shiru, Dai, Yujie, Zhang, Xiuli
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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