کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374818 1504274 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural and thermodynamic aspects of the dissociation of cyclopentadienyl rings from homoleptic cyclopentadienyl early transition metal, cerium, and thorium derivatives
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structural and thermodynamic aspects of the dissociation of cyclopentadienyl rings from homoleptic cyclopentadienyl early transition metal, cerium, and thorium derivatives
چکیده انگلیسی
► For Cp4M the S4 structures are saddle points. ► The minima for Cp4M have all η5-Cp rings for M = Ce and Th, three η5-Cp rings and one η1-Cp ring for M = Zr, and two η5-Cp rings and two η5-Cp rings for M = Ti and Hf. ► The dissociation energies for Cp4M → Cp3M + Cp increase in the sequence Ti < Ce < Zr ∼ Hf < Th. ► The C3h structures with all η5-Cp rings are genuine minima for all of the Cp3M compounds except for Cp3Ti. ► The dissociation energies for Cp3M → Cp2M + Cp increase in the sequence V < Ti < Sc < Y < La.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 384, Issues 1–3, 16 June 2011, Pages 1-8
نویسندگان
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