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Please use this identifier to cite or link to this item: http://repository.li.mahidol.ac.th/dspace/handle/123456789/28647
Title: A DFT investigation of methanolysis and hydrolysis of triacetin
Authors: Taweetham Limpanuparb
Kraiwan Punyain
Yuthana Tantirungrotechai
Mahidol University
Naresuan University
Thailand National Science and Technology Development Agency
Keywords: Biochemistry, Genetics and Molecular Biology;Chemistry;Physics and Astronomy
Issue Date: 1-Sep-2010
Citation: Journal of Molecular Structure: THEOCHEM. Vol.955, No.1-3 (2010), 23-32
Abstract: The thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, a model triacylglycerol compound, were investigated by using Density Functional Theory (DFT) at the B3LYP/6-31++G(d,p) level of calculation. Twelve elementary steps of triacetin methanolysis were studied under acid-catalyzed and base-catalyzed conditions. The mechanism of acid-catalyzed methanolysis reaction which has not been reported yet for any esters was proposed. The effects of substitution, methanolysis/hydrolysis position, solvent and face of nucleophilic attack on the free energy of reaction and activation energy were examined. The prediction confirmed the facile position at the middle position of glycerol observed by NMR techniques. The calculated activation energy and the trends of those factors agree with existing experimental observations in biodiesel production. © 2010 Elsevier B.V.
URI: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77955087581&origin=inward
http://repository.li.mahidol.ac.th/dspace/handle/123456789/28647
ISSN: 01661280
Appears in Collections:Scopus 2006-2010

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