کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416333 | 1506890 | 2010 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT investigation of methanolysis and hydrolysis of triacetin
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A DFT investigation of methanolysis and hydrolysis of triacetin A DFT investigation of methanolysis and hydrolysis of triacetin](/preview/png/5416333.png)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 23-32
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1â3, 15 September 2010, Pages 23-32
نویسندگان
Taweetham Limpanuparb, Kraiwan Punyain, Yuthana Tantirungrotechai,