کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234829 | 968836 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on the vibrational spectra and thermodynamic properties for the nitro derivatives of phenols
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The nitro derivatives of phenols are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. Their IR spectra are obtained and assigned by vibrational analysis and are reliable compared with the experimental results. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are linearly related with the number of nitro and hydroxy groups as well as the temperature, obviously showing good group additivity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 74, Issue 2, 1 October 2009, Pages 569-574
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 74, Issue 2, 1 October 2009, Pages 569-574
نویسندگان
Gui-xiang Wang, Xue-dong Gong, Yan Liu, He-ming Xiao,