کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
55673 47061 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Competitive ligand/chelate binding in [Cu(TMPA)]+ and [Cu(tren)]+ based complexes
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Competitive ligand/chelate binding in [Cu(TMPA)]+ and [Cu(tren)]+ based complexes
چکیده انگلیسی

The competition between coordination of an incoming ligand (CO, CH3CN, PH3, H2O, MeOH, PhOH and O2 in its triplet state) and decoordination of one arm of the tripod is examined in the case of the [Cu(TMPA)]+ and [Cu(tren)]+ complexes from a theoretical point of view. It is shown that in the case of strong ligand (CO, CH3CN and PH3), arm and ligand coordination are competitive but that coordination of both is the most favored structure. In the case of ROH ligands, a structure with one arm decoordinated and interacting through H-bond with the hydroxyl hydrogen is found. This structure is of special interest as it allows liberation of one bonding site, which can be used for further dioxygen coordination. The consequences of these results on the oxidation of alcohols by dioxygen catalyzed by these classes of complexes are discussed.

Figure optionsDownload high-quality image (91 K)Download as PowerPoint slideHighlights
► We study competition between ligands and arm coordination on [Cu(N3N)L]+.
► Two N3N tripod are examined: tren and TMPA.
► Seven ligands are examined: CO, CH3CN, PH3, H2O, MeOH, PhOH, O2.
► ROH coordinate by insertion within one of the Cu–N bond.
► Dioxygen and ROH can bind together to the copper site.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 177, Issue 1, 22 November 2011, Pages 79–86
نویسندگان
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