کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1412024 | 1501926 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study and IR spectra of the phosphorus-containing G1 generation dendrimer
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT study and IR spectra of the phosphorus-containing G1 generation dendrimer DFT study and IR spectra of the phosphorus-containing G1 generation dendrimer](/preview/png/1412024.png)
چکیده انگلیسی
The infrared (150-3500Â cmâ1) spectra have been recorded for tris(4-Nâ²-dichloro(thio)phosphonyl)-(Nâ²-methyl-diazobenzene)monothiophosphate. This compound includes structural parts of elementoorganic dendrimers: a core, repeated units and terminal P-Cl groups. The structural optimization and normal mode analysis are performed for elementoorganic dendrimer on the basis of the ab initio density functional theory. It is found that the dendrimer exists in a single stable conformation with planar -O-C6H4-CHN-N(CH3)-P fragments. All these observations suggest that steric congestion does not disturb the construction of dendrimers even for the highest generations, and that terminal groups are readily available for further reactions. Relying on DFT calculations a complete vibrational assignment is proposed for different parts of the studied dendrimer. IR spectroscopy combined with ab initio DFT computation provides unique detailed information about the structure of the technologically relevant materials, which could not be obtained before with any other technique.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 785, Issues 1â3, 6 March 2006, Pages 133-138
Journal: Journal of Molecular Structure - Volume 785, Issues 1â3, 6 March 2006, Pages 133-138
نویسندگان
V.L. Furer, A.E. Vandyukov, J.P. Majoral, A.M. Caminade, V.I. Kovalenko,