کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416472 1506907 2009 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and properties of the new complexes of platinum (II) with the chemically modified tetracycline CMT-3: A theoretical DFT study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structure and properties of the new complexes of platinum (II) with the chemically modified tetracycline CMT-3: A theoretical DFT study
چکیده انگلیسی
The present paper reports DFT calculations of structure and spectroscopic properties for new complexes of platinum (II) with the most important chemically modified tetracycline, named CMT-3 or Col-3. A detailed analysis is carried out for the free ligand at distinct ionization states as well as for 18 structures with Pt(II) coordinated at potential sites on CMT-3. From the calculated thermodynamic properties the main coordination sites could be assigned according to the pH of the medium. At acid conditions the [Pt(LH2)Cl2] complex should be formed with Pt(II) bound to either O12-O1 or O1-Nam site, which are equally probable. Increasing the pH, the first ionization occurs at O3 and the complex [Pt(LH)Cl2]− should present the metal bound to site O3-Oam. This is the common Pt(II) coordination site for parent tetracyclines. At high pH the O3-Oam is also predicted as the most favorable coordination site followed by site O11-O12. The results reported in the present paper suggest that different Pt(II)-CMT-3 complexes might be obtained controlling the pH of the medium. In addition to the structures for all molecules studied, UV/Vis and 13C NMR data are provided in order to assist the experimentalists in the characterization of the Pt(II)-CMT-3 coordination mode.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 916, Issues 1–3, 30 December 2009, Pages 94-104
نویسندگان
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