کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1410023 | 1501844 | 2010 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular structure and vibrational spectrum of [Mg((CH3)2SO)6](ClO4)2 studied by infrared and Raman spectroscopies and DFT computations
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
2 studied by infrared and Raman spectroscopies and DFT computations Molecular structure and vibrational spectrum of [Mg((CH3)2SO)6](ClO4)2 studied by infrared and Raman spectroscopies and DFT computations](/preview/png/1410023.png)
چکیده انگلیسی
The Fourier-transform Raman and infrared spectra were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The [Mg((CH3)2SO)6]2+ cation equilibrium geometry under S6 symmetry, harmonic vibrational frequencies and related infrared and Raman scattering intensities were determined using B3LYP/6-311++G(3df,p) level of theory. Very good agreement between the theoretical and the experimental spectra justify an appropriateness of the used approach. Analogous, additional calculations were performed separately for the ClO4- anion within Td point group, at the same level of theory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 970, Issues 1â3, 30 April 2010, Pages 139-146
Journal: Journal of Molecular Structure - Volume 970, Issues 1â3, 30 April 2010, Pages 139-146
نویسندگان
Elżbieta Szostak, Kacper Drużbicki, Edward Mikuli,