کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1327099 977462 2008 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The influence of the ligand structure on activation of hafnocene polymerization catalysts: A theoretical study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
The influence of the ligand structure on activation of hafnocene polymerization catalysts: A theoretical study
چکیده انگلیسی

The influence of ligand structure of hafnocenes on activation of the polymerization catalysts has been studied by quantum chemical methods. Altogether 54 hafnocenes were included in the analysis, supplemented by four zirconocenes for comparison. The trends in structural and electronic parameters relevant in the catalyst activation step were studied for the dichloride, dimethyl and cationic monomethyl forms of the catalysts. The effects of ligand modifications were analyzed as functions of the metal, ancillary cyclopentadienyl-based ligand, ligand substituent and the ligand bridge, making comparisons to experimental data. Generally, large aromatic ligands together with electron donating ligand substituents stabilize the catalytically active species, thus facilitating the catalyst activation process. The obtained trends are expected to aid in the development of new high-performance polymerization catalysts.

The influence of ligand structure of hafnocene catalysts on activation has been studied by quantum chemical methods. Altogether 54 hafnocenes with different bridges, ligands and ligand substituents were included in the analysis.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Organometallic Chemistry - Volume 693, Issue 1, 1 January 2008, Pages 155–163
نویسندگان
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