کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418904 | 1506981 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline Theoretical study on the supramolecular complexes of 12-crown-4 with adrenaline](/preview/png/5418904.png)
چکیده انگلیسی
Conformations of adrenaline (Ad) and protonated adrenaline (PAd+) were studied by performing B3LYP/6-31G(d) full geometry optimization calculations. The B3LYP/6-31G(d) optimized geometries for the most stable conformations of Ad, PAd+, and 12-crown-4 (12C4) are reported. Supramolecular complexes (containing one or two hydrogen bonds) of a 12-crown-4 molecule with one adrenaline molecule or one protonated adrenaline were carefully studied by performing B3LYP/6-31G(d) full geometry optimization calculations. The calculations indicate that the P1-complex (containing one hydrogen bond at one of the hydroxy-hydrogen atoms of catechol in Ad) is the most stable Ad-12C4 complex and that the N2A+-complex (containing two hydrogen bonds at the hydrogen atoms at the alcohol-oxygen atom and at the nitrogen atom in PAd+) is the most stable PAd+-12C4 complex. The accurate calculation results for the model systems will be useful for experimental researchers working in this field.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 776, Issues 1â3, 20 November 2006, Pages 97-104
Journal: Journal of Molecular Structure: THEOCHEM - Volume 776, Issues 1â3, 20 November 2006, Pages 97-104
نویسندگان
Tao Liu, Ming-Bao Huang, Zhang-yu Yu, Da-yu Yan,