کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416927 | 1506921 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor A density functional investigation of 1,3-bis(4-nitrophenyl)urea as anion receptor](/preview/png/5416927.png)
چکیده انگلیسی
The B3LYP/6-311+G(d,p) optimized structures of 1,3-bis(4-nitrophenyl)urea receptor (1) and its complexes with halide ions Fâ, Clâ, Brâ, oxygen-containing anions NO2-, NO3-, HCO3-, HSO4-, H2PO4-, CH3COOâ and C6H5COOâ ions were obtained. Binding energies and thermodynamic properties of binding between the receptor 1 and these anions were determined. Binding energies of receptor 1 are in decreasing orders: CH3COOâ > HCO3â â¼Â C6H5COOâ > NO2- > H2PO4- > NO3- > HSO4- for oxygen-containing anions and Fâ > Clâ > Brâ for halide ions. It was found that the binding energies depend on their hydrogen-bond distances of their binding atoms. It was also found that the complexes of receptor 1 and the studied anions are formed via two-point hydrogen-bonding interactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1â3, 30 May 2009, Pages 33-40
Journal: Journal of Molecular Structure: THEOCHEM - Volume 902, Issues 1â3, 30 May 2009, Pages 33-40
نویسندگان
Banchob Wanno, Wandee Rakrai, Somchai Keawwangchai, Neramit Morakot, Nongnit Morakot, Nadtanet Nunthaboot, Vithaya Ruangpornvisuti,