کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1236325 | 1495288 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
FT-Raman and FT-IR spectra, ab initio and density functional studies of 3,4-dichlorobenzyl alcohol
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The Fourier transform Raman and Fourier transform infrared spectra of 3,4-dichlorobenzyl alcohol were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, depolarization ratios, reduced masses were calculated by HF and density functional B3LYP method with the 6-311 G** basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-311G** and B3LYP/6-311G** levels of theory. A detailed interpretations of the infrared and Raman spectra of 3,4-dichlorobenzyl alcohol is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 826-832
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 65, Issues 3â4, November 2006, Pages 826-832
نویسندگان
N. Sundaraganesan, B. Anand, Fang-Fang Jian, Pusu Zhao,