کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1249902 | 1496003 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study and vibrational spectra of the phoshorus-containing G0 generation dendrimer
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The Raman (10-3500Â cmâ1) and infrared (150-3500Â cmâ1) spectra have been recorded for tris(4-oxibenzaldehyde)thiophosphate. This compound includes structural parts of elementoorganic dendrimers: a core and terminal aldehyde 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 exist in a single stable conformation with planar C6H4CHO fragments. Our calculations show that conformer with one trans and two gauche 4-oxibenzaldehyde groups is realized. 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 dendrimers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 40, Issue 2, 17 March 2006, Pages 155-160
Journal: Vibrational Spectroscopy - Volume 40, Issue 2, 17 March 2006, Pages 155-160
نویسندگان
V.L. Furer, A.E. Vandyukov, J.P. Majoral, A.M. Caminade, V.I. Kovalenko,