کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1249720 | 970724 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational study on Zn(Pyrimidine)2Cl2, Pyrimidine-Al(OH)3 and Pyrimidine-(Al(OH)3)2 complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
A molecular modeling analysis was performed via density functional theory (DFT), using B3LYP/6-31++G(d,p) basis set on Zn(PM)2Cl2, PM-Al(OH)3 and PM-(Al(OH)3)2 complexes (PM: Pyrimidine) in order to investigate monodentate and bidentate coordination effects on pyrimidine vibrational wavenumbers. The Zn(PM)2Cl2 complex was synthesized and the FT-IR and FT-Ra spectra were recorded which, when compared to the calculated wavenumbers of the model mono- and bidentate Al(OH)3 complexes, showed that pyrimidine behaved as a monodentate ligand. Anharmonic corrections to the calculated wavenumbers of the Zn(PM)2Cl2 complex were done and the results led to a good overall agreement with the observed wavenumbers. A complete assignment of the fundamentals was proposed based on the internal mode analysis done by Gaussian03 programme.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Vibrational Spectroscopy - Volume 48, Issue 2, 20 November 2008, Pages 233-237
Journal: Vibrational Spectroscopy - Volume 48, Issue 2, 20 November 2008, Pages 233-237
نویسندگان
E. Akalin, S. Akyuz,