کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410425 1501869 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N′-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular mechanics description of the stabilized effects in (ethylenediamine-N,N′-diacetato)chromate(III) dinuclear complex bridged by pyrazole-3,5-dicarboxylate: DFT calculations of magnetic properties
چکیده انگلیسی
The mononuclear chromium(III) complex containing quadridentate ligand ethylenediamine-N,N′-diacetate (edda) and the corresponding dinuclear complex bridged by pyrazole-3,5-dicarboxylate (pzdc) are investigated by molecular mechanics calculations. Conformational analysis has been performed using the consistent force field (CFF) method, with the parameters developed previously for edta-type complexes and supplemented with new parameters for dinuclear system. These calculations indicated that many properties of [Cr2(edda)2(μ-pzdc)]− system can be explained by steric effects. Density functional theory (DFT) was applied to describe the magnetic couplings in [Cr2(edda)2(μ-pzdc)]−.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 919, Issues 1–3, 17 February 2009, Pages 54-58
نویسندگان
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