کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418626 | 1506952 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of the interaction between butein anion and metal cations (MÂ =Â Mg2+, Cr2+, Fe2+, and Cu2+): Taking an insight into its chelating property
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Butein, a chalcone compound isolated from Dalbergia odorifera T. Chen, can inhibit lipid peroxidation induced by metal cations through its chelating property. In order to give an insight into the chelate property of butein, the geometries and electronic properties of metal-butein complexes (MÂ =Â Mg2+, Cr2+, Fe2+, and Cu2+) are investigated by using density functional theory method in this paper. The natural bond orbitals (NBO) are also calculated to analyze the charge transfer between the metal cations and butein anion. The results find that the oxygen atom of 2â² and 9 position is the favored coordination site for all metal cations both in gas phase and in water phase, and the sequence of binding strength is Cu2+Â >Â Cr2+Â >Â Fe2+Â >Â Mg2+, which is accordance with the quantity of charges transferred from metal cation to butein ligand. In addition, the Cu2+-butein complex has the lowest HOMO-LUMO gap, and the Fe2+-O2â²O9 complex has the largest HOMO-LUMO gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 849, Issues 1â3, 30 January 2008, Pages 33-36
Journal: Journal of Molecular Structure: THEOCHEM - Volume 849, Issues 1â3, 30 January 2008, Pages 33-36
نویسندگان
Ping Guo, Weijun Chen, Jirong Song, Wei Cao, Chengrui Tian,