کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417665 1506928 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical modeling of enantiomerization mechanisms of tetrahedral bis-(β-diiminato) Ni(II) complexes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical modeling of enantiomerization mechanisms of tetrahedral bis-(β-diiminato) Ni(II) complexes
چکیده انگلیسی
The mechanism for the low-energy barrier degenerate enantiomerization (enantiotopomerization) of bis-chelate tetrahedral six-membered ring bis-(β-dialdiminato) Ni(II) complexes has been studied by applying DFT B3LYP/6-311++G(d, p) method to a model system of bis-[methyl-3-(methylimino)-prop-1-enyl)-amino] Ni(II). The energy preferred reaction path involves a spin crossover step via the minimal energy crossing points (MECP) located at the intersection of the lowest singlet and triplet PESs. The calculated energy barrier (18.6 kcal mol−1) is in a good agreement with the available experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1–3, 15 February 2009, Pages 138-141
نویسندگان
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