کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9770286 | 1501944 | 2005 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Formation of a 6FDA-based ring polyimide with nanoscale cavity evaluated by DFT calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Formation of a 6FDA-based ring polyimide with nanoscale cavity evaluated by DFT calculations Formation of a 6FDA-based ring polyimide with nanoscale cavity evaluated by DFT calculations](/preview/png/9770286.png)
چکیده انگلیسی
The computer-aided molecular design of a rigid ring molecule has been performed. As a candidate molecule, the polyimide derived from 2,2-bis(3,4-carboxylphenyl) hexafluoropropane dianhydride (6FDA) with m-phenylenediamine (MDA) has been used. The optimized structures of the 6FDA-MDA model compounds including a precursor type amic acid model were investigated using the density functional theory (DFT) at the B3LYP/6-311G(d,p) level. Using the optimized structures of the model compounds, the probable combinations to form a flat ring polyimide are considered by taking the spatial angles between the respective aromatic groups into consideration. We selected several combinations with different conformations and the number of monomer units. We showed that the dimer, trimer and tetramer of not only the 6FDA-based ring imide but also the corresponding ring amic acid can have a stable geometry. Each of them contains a cavity of sub-nanometer size and characteristic shape. Among them, the interaction energy with some guest molecules are evaluated for the smallest ring imide constructed from two units of 6FDA-MDA using the DFT calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 739, Issues 1â3, 4 April 2005, Pages 105-115
Journal: Journal of Molecular Structure - Volume 739, Issues 1â3, 4 April 2005, Pages 105-115
نویسندگان
Mitsuhiro Fukuda, Yoshimi Takao, Yoshinori Tamai,