کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575449 | 1504349 | 2005 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational study of calix[4]arene derivatives and complexation with Zn2+
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
High level DFT was applied to study structure and conformational equilibrium of amino and mercaptocalix[4]arenes possessing methylene groups or sulfur atoms at their four junctions. All the calculations point to cone and 1,3-alternate as the most stable conformers for sulfur and methylene bridged compounds, respectively. The presence of four sulfur atoms in place of the methylene bridges can lead to novel features in the complexation with transition metals. The host-guest 1:1 complexes between Zn2+ and each conformer of tetraaminothiacalix[4]arene were also investigated at the same DFT level. The four nitrogens of amino groups play a dominant role in the interaction with Zn2+ via distorted tetrahedral coordination for 1,3-alternate, or distorted square planar for partial cone and 1,2-alternate. On the other hand, the 2:1 complexes with cone show that the sulfur bridges can also bind Zn2+ and contribute to form two sets of five-membered chelated rings with two N donor atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 310, Issues 1â3, 4 April 2005, Pages 109-122
Journal: Chemical Physics - Volume 310, Issues 1â3, 4 April 2005, Pages 109-122
نویسندگان
A. Suwattanamala, A.L. Magalhães, J.A.N.F. Gomes,