کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5374763 | 1504276 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The electronic structure of p-xylylene and its reactivity with vinyl molecules
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
⺠Three electronic states (closed-shell singlet, open shell singlet and triplet states) of p-xylylene molecule were described using theoretical chemistry methods. ⺠The quinoidal closed-shell singlet state molecule is the most stable whereas the energy of the triplet benzoidal state of p-xylylene was found to be 38 kcal/mol higher. ⺠The singlet open-shell structure was predicted to be very unstable in comparison to the ground closed-shell state (by ca. 100 kcal/mol). ⺠The barriers for the p-xylylene reactions with alkenes substituted with electronegative groups do not exceed the barrier for initialization of parylene polymerization (15 kcal/mol). ⺠The reactivity of parylene monomers with vinyl molecules should be considered as competitive reaction to the reaction initializing parylene polymerization.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 382, Issues 1â3, 28 April 2011, Pages 20-26
Journal: Chemical Physics - Volume 382, Issues 1â3, 28 April 2011, Pages 20-26
نویسندگان
Maciej Bobrowski, Piotr Skurski, Sylwia Freza,