کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375379 | 1504290 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the origin of the hemidirected geometry of tetracoordinated lead(II) compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: On the origin of the hemidirected geometry of tetracoordinated lead(II) compounds On the origin of the hemidirected geometry of tetracoordinated lead(II) compounds](/preview/png/5375379.png)
چکیده انگلیسی
In order to explain the difference between high-symmetric holodirected and less-symmetric hemidirected Pb(II) compounds, the structures of [PbF4]2â, [PbCl4]2â and [Pb(OH)4]2â have been optimized without any symmetry restrictions and/or within various symmetry groups using all-electron relativistic B3LYP treatment and alternatively using B3LYP and MP2 treatments with effective core potential for Pb atoms. Optimal geometries of both [PbF4]2â and [PbCl4]2â are of Td symmetry (holodirected structures). The [Pb(OH)4]2â optimal geometry of C2 symmetry cannot be explained by pseudo-Jahn-Teller effect due to energy and symmetry reasons. The less-symmetric geometry of tetracoordinated Pb(II) complexes with non-halogen ligands may be explained by the mutual interactions of their less-symmetric ligands. This symmetry decrease is subsequently supported by the increasing p electrons content in the Pb(II) lone electron pair via influencing the hybridization scheme of the Pb-ligands bond orbitals (i.e. not due to the repulsion between the ligands and the Pb(II) lone electron pair).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 368, Issues 1â2, 18 February 2010, Pages 14-19
Journal: Chemical Physics - Volume 368, Issues 1â2, 18 February 2010, Pages 14-19
نویسندگان
Martin Breza, LukáÅ¡ BuÄinský, Stanislava Å oralová, Stanislav BiskupiÄ,