کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1410456 1501869 2009 16 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal structure and vibrational spectra of 2-chloromethyl-5-hydroxy-4H-pyran-4-one and 5-hydroxy-2-methyl-4H-pyran-4-one as potential ligands for Fe(III) complexes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Crystal structure and vibrational spectra of 2-chloromethyl-5-hydroxy-4H-pyran-4-one and 5-hydroxy-2-methyl-4H-pyran-4-one as potential ligands for Fe(III) complexes
چکیده انگلیسی
The title compounds form octahedral bidentate complexes with iron(III). Both the ligands and the complexes exhibit biological activity. The complexes may form isomers of fac or mer configuration. To predict the complex configuration, the structures of chlorokojic acid and allomaltol were determined and their vibrational spectra were analysed. The structure of chlorokojic acid, C6H5ClO3, was solved in the polar space group Pna21 (ITC No. 33) and that of allomaltol, C6H6O3, in centrosymmetric space group P1¯ (ITC No. 2). The characteristic features of both structures are molecular ribbons but of different origin. In the case of chlorokojic acid, the ribbons are formed of molecules related by twofold screw axis and linked by H-bonds of OH⋯O type. In allomaltol, the ribbons are built of centrosymmetric dimers joined by the weak interactions of CH⋯O type. The normal modes of vibration have been calculated by means of the density functional theory method B3LYP and the 6-31+G∗∗ basis set. The results were used for the vibrational analysis of both compounds. The theoretical spectra are in agreement with the experimental ones. The detailed inspection of the results obtained led to conclusion that allomaltol should form fac complexes with iron(III) in analogy to kojic acid, whereas for chlorokojic acid the mer isomer might be expected.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 919, Issues 1–3, 17 February 2009, Pages 255-270
نویسندگان
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