کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375236 | 1504293 | 2009 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Is the CO frequency shift a reliable indicator of coumarin binding to metal ions through the carbonyl oxygen?
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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: Is the CO frequency shift a reliable indicator of coumarin binding to metal ions through the carbonyl oxygen? Is the CO frequency shift a reliable indicator of coumarin binding to metal ions through the carbonyl oxygen?](/preview/png/5375236.png)
چکیده انگلیسی
The coumarin ligand, 4-hydroxy-3-nitro-2H-chromen-2-one (Hhnc) and its Cu(II) and Ag(I) complexes were studied by DFT calculations at B3LYP/B1 and PW91/B1 levels. MEP of the deprotonated ligand, hncâ, and energy calculations of model metal complexes predicted the ligand binding to the metal ion through the hydroxyl and the nitro oxygens in agreement with experiment. Based on precisely selected Cu/Ag model complexes with hncâ, a relation between the vibrational behaviour of the ligand donor groups and the ligand binding modes in the complexes was deduced. The observed carbonyl ν(CO) downshift (50-90 cmâ1) is attributed to intermolecular H-bonding formed between the CO group and lattice water molecules or due to the CO binding to the metal ion in case of bridging coumarin ligand (in Aghnc). Much larger ν(CO) downshift (â¼220-240 cmâ1) is predicted in case of monodentate or bidentate (with the nitro group) bonding of the carbonyl CO group to the metal ion.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 365, Issues 1â2, 18 November 2009, Pages 69-79
Journal: Chemical Physics - Volume 365, Issues 1â2, 18 November 2009, Pages 69-79
نویسندگان
Ivelina Georgieva, Natasha Trendafilova, Bernadette S. Creaven, Maureen Walsh, Andy Noble, Malachy McCann,