کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416743 | 1645407 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the gas-phase pyrolysis of 2-trimethylsilylethanol
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this work, pyrolysis of 2-trimethylsilylethanol was investigated via two possible decomposition pathways. Path A was the elimination of β-SiMe3 towards trimethylsilanol and ethylene, while path B was the elimination of β-H towards water and trimethylsilylethylene. Our results indicated that path A was favored. The driving force for the thermal decomposition was analyzed in detail using bond dissociation energies, orbital interactions, and ring strains. We also found that, compared to MP2 and experimental results, both BB1K and MPWB1K DFT methods were good to describe the energy barriers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 941, Issues 1â3, 15 February 2010, Pages 127-132
Journal: Journal of Molecular Structure: THEOCHEM - Volume 941, Issues 1â3, 15 February 2010, Pages 127-132
نویسندگان
Yong Wu, Lu Jin, Ying Xue, Chan Kyung Kim,