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Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride

Paper ID Volume ID Publish Year Pages File Format Full-Text
47417 46471 2010 7 PDF Available
Title
Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride
Abstract

Density functional theory calculations on level of B3LYP functional and 6-31G** basis set are carried out on glycerol esterification reactions. The most stable structures of the reactants, intermediates and products are located by considering a large amount of conformers. The thermodynamics is discussed in terms of the calculated reaction Gibbs free energy. The glycerol esterification with acetic acid is found to be thermodynamically resisted, while its esterification with acetic anhydride is preferable with significantly exothermal property. This agrees well with experiments. The proposed process art has been experimentally and theoretically proved to be with low production costs and high head product selectivity.

Keywords
Glycerol; Esterification; Theoretical study; Acetic acid; Isomers
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Theoretical elucidation of acetylating glycerol with acetic acid and acetic anhydride
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis B: Environmental - Volume 94, Issues 1–2, 1 February 2010, Pages 64–70
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
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Price was $35.95
You save - $31
Price after discount Only $4.95
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