کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1338873 979683 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigations into trioxo group 7 compounds LRO3 with perfluorated ligands
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Theoretical investigations into trioxo group 7 compounds LRO3 with perfluorated ligands
چکیده انگلیسی

Group 7 trioxides LRO3 with perfluorated ligands L (L = CF3, C5F5 and C6F5) are investigated using density based (BP86) and wave-function based (MP2) methods together with energy-adjusted scalar relativistic pseudopotentials for the metal atoms Mn, Tc and Re. The C6F5 compounds have short metal-carbon bond distances and are more stable than the η1-C5F5 and the CF3 compounds. The perfluorinated cyclopentadienyl compounds, C5F5MO3, all are η1 coordinated in contrast to the C5Me5MO3 homologues. Our calculations indicate that C6F5MnO3 might be a stable complex and therefore a promising target for future synthesis.

Density functional calculations show new and unusual coordination of trioxo group 7 compounds. An experimentally unknown spiecies is suggested as a viable target for synthesis.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polyhedron - Volume 26, Issue 2, 22 January 2007, Pages 486–492
نویسندگان
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