کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9757085 | 1495293 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes HF and DFT studies of the structure and vibrational spectra of 8-hydroxyquinoline and its mercury(II) halide complexes](/preview/png/9757085.png)
چکیده انگلیسی
The geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline (8-HOQ) were obtained by HF and density functional theory (DFT) with BLYP and B3LYP functionals and 6-31G(d) as the basis set. The optimized bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of 8-HOQ which is calculated by the HF and DFT methods, reproduces the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments. Complexes of the type Hg(8-HOQ)X2 [where X=Cl, Br] have been studied in the 4000-200Â cmâ1 region, and assignment of all the observed bands were made. The analysis of the infrared spectra indicates that there are some structure-spectra correlations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issues 1â2, 1 January 2005, Pages 37-43
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issues 1â2, 1 January 2005, Pages 37-43
نویسندگان
Kani Arıcı, Murat Yurdakul, Åenay Yurdakul,