کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1340103 1500294 2007 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes
چکیده انگلیسی

The magnetic property of a one-dimensional magnetic chain, 5,10,15,20-tetrakis(4-bromophenyl)porphyrinatomanganese(III) tetracyanoethenide ([MnTBrPP]+[TCNE]−), is investigated by using model complexes and ab initio calculations. In these models, MnTBrPP is reduced to a manganese porphyrin complex (MnP). The spin-polarized density functional theory (UDFT) and the hybrid UDFT were used to calculate the complexes, and Pederson’s scheme was used to calculate their zero-field splitting (ZFS) parameters. We found from the model calculations that the TCNE coordination hardly affects the magnetic anisotropy of MnP.

The magnetic property of a one-dimensional magnetic chain, 5,10,15,20-tetrakis(4-bromophenyl)porphyrinatomanganese(III) tetracyanoethenide ([MnTBrPP]+[TCNE]−), is investigated by using model complexes and density functional calculations. In these models, MnTBrPP is reduced to a manganese porphyrin complex (MnP). It found that the TCNE coordination hardly affects the magnetic anisotropy of MnP.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polyhedron - Volume 26, Issues 9–11, 15 June 2007, Pages 2309–2312
نویسندگان
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