کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9582276 1505184 2005 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Is there a Co-Co bond path in Co2(CO)6(μ-CO)(μ-C4H2O2)?
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Is there a Co-Co bond path in Co2(CO)6(μ-CO)(μ-C4H2O2)?
چکیده انگلیسی
The presence of a Co-Co bond path and associated bond critical point in the density ρ(r) for the compound Co2(CO)6(μ-CO)(μ-C4H2O2) (2) has been investigated by quantum calculations on the isolated molecule at the DFT/B3LYP level, by a periodic DFT calculation on the triclinic phase of 2 and also by multipole refinement on the experimental data for the triclinic phase. In all models examined, a ring critical point is the only critical point associated with the Co-Co vector.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 414, Issues 1–3, 3 October 2005, Pages 122-126
نویسندگان
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