کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418978 | 1506986 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The stereospecific polymerization of 1,3-butadiene mediated by early and late transition-metal catalysts. Towards a deeper understanding of the catalytic structure-reactivity relationships from computational-mechanistic studies
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Herein, we present a summary of the recent progress in the computational modeling of the transition-metal-assisted stereospecific polymerization of 1,3-dienes that has been achieved in our laboratory. This is aimed at illustrating, with the 1,3-diene polymerization as an example of a highly valuable industrial process, how computational modeling contributes to a more elaborate understanding of the work principles and the catalytic structure-reactivity relationships of established catalysts and, furthermore, how computational modeling can furthermore assist the rational design of new catalysts having improved abilities.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 771, Issues 1â3, 12 October 2006, Pages 171-179
Journal: Journal of Molecular Structure: THEOCHEM - Volume 771, Issues 1â3, 12 October 2006, Pages 171-179
نویسندگان
Sven Tobisch,