کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416627 | 1506903 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the dynamics and thermal mechanisms of the reaction: Dehydration of glycerol to glycidol
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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: Theoretical study of the dynamics and thermal mechanisms of the reaction: Dehydration of glycerol to glycidol Theoretical study of the dynamics and thermal mechanisms of the reaction: Dehydration of glycerol to glycidol](/preview/png/5416627.png)
چکیده انگلیسی
The reaction of dehydration of neutral glycerol to glycidol in gas phase has been studied at B3LYP/6-311G(d,p) level. Optimized geometries and vibrational frequencies have been obtained for transition states and molecular complexes appearing along the different reaction pathways. Furthermore, the theoretical rate constant and equilibrium constant over a temperature range from 700 to 2100Â K were also calculated using the Transition-State Theory. The calculated results indicates that the dehydration of neutral glycerol to glycidol occurs at relatively high temperatures, furthermore, the dehydration will accelerate and its yields will increase with the rising of temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 38-42
Journal: Journal of Molecular Structure: THEOCHEM - Volume 942, Issues 1â3, 28 February 2010, Pages 38-42
نویسندگان
Wenqi Sun, Jingxin Liu, Xiangfeng Chu, Changqiao Zhang, Chengbu Liu,