کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418825 | 1506974 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Reaction pathways of direct O and S atoms abstraction from oxirane and thiirane by silylidene: A theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The mechanisms for the abstraction reactions of silylidene with oxirane and thiirane have been characterized in detail using density functional theory as well as the ab initio method, including zero-point corrections. According to the model calculations, whether for oxirane or thiirane the reaction will easily yield syn-/anti-isomer mixture. Furthermore, the syn-H2CSiOC2H4 and syn-H2CPSiSC2H4 can form approximately linear products (P1 and P4); however, anti-H2CSiOC2H4 and anti-H2CSiSC2H4 lead to three-membered ring silylenes (P2 and P5), and then the three-membered ring silylenes (P2 and P5) will further yield the more stable compounds (P3 and P6).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 79-86
Journal: Journal of Molecular Structure: THEOCHEM - Volume 805, Issues 1â3, 28 March 2007, Pages 79-86
نویسندگان
Zhi-Yuan Geng, Kun Yao, Yong-Cheng Wang, Ran Fang,