کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10558278 | 968974 | 2005 | 20 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the vibrational spectra and structural parameters of methyl, silyl, and germyl azide from theoretical predictions and experimental data
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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: On the vibrational spectra and structural parameters of methyl, silyl, and germyl azide from theoretical predictions and experimental data On the vibrational spectra and structural parameters of methyl, silyl, and germyl azide from theoretical predictions and experimental data](/preview/png/10558278.png)
چکیده انگلیسی
The infrared and Raman spectra of methyl, silyl, and germyl azide (XN3 where X = CH3, SiH3 and GeH3) have been predicted from ab initio calculations with full electron correlation by second order perturbation theory (MP2) and hybrid density function theory (DFT) by the B3LYP method with a variety of basis sets. These predicted data are compared to previously reported experimental data and complete vibrational assignments are provided for all three molecules. It is shown that several of the assignments recently proposed [J. Mol. Struct. (Theochem.) 434 (1998) 1] for methyl azide are not correct. Structural parameters for CH3N3 and GeH3N3 have been obtained by combining the previously reported microwave rotational constants with the ab initio MP2/6-311+G(d,p) predicted values. These “adjusted r0” parameters have very small uncertainties of ±0.003 Ã
for the XH distances and a maximum of ±0.005 Ã
for the heavy atom distances and ±0.5° for the angles. The predicted distance for the terminal NN bond which is nearly a triple bond is much better predicted by the B3LYP calculations, whereas the fundamental frequencies are better predicted by the scaled ab initio calculations. The results are discussed and compared to those obtained for some similar molecules.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 7, May 2005, Pages 1287-1306
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 7, May 2005, Pages 1287-1306
نویسندگان
Douglas T. Durig, M.S. Durig, James R. Durig,