کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236597 | 968871 | 2006 | 17 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Water trapped in dibenzo-18-crown-6: Theoretical and spectroscopic (IR, Raman) studies
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
Experimental (IR and Raman) and theoretical (Kohn-Sham calculations) methods are used in a combined analysis aimed at refining the available structural data concerning the molecular guests in channels formed by stacked dibenzo-18-crown-6 (DB18C6) crown ether. The calculations are performed for a simplified model comprising isolated DB18C6 unit and its complexes with either H2O or H3O+ guests, which are the simplest model ingredients of a one-dimensional diluted acid chain, to get structural and energetic data concerning the formation of the complex and to assign the characteristic spectroscopic bands. The oxygen centers in the previously reported crystallographic structure are assigned to either H2O or protonated species.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 64, Issue 2, 15 May 2006, Pages 532-548
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 64, Issue 2, 15 May 2006, Pages 532-548
نویسندگان
Marcin DuÅak, Rémi Bergougnant, Katharina M. Fromm, Hans R. Hagemann, Adeline Y. Robin, Tomasz A. WesoÅowski,