کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1238459 | 968936 | 2007 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride
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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: Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride](/preview/png/1238459.png)
چکیده انگلیسی
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3-aminobenzotrifluoride. The FT-Raman and Fourier transform infrared spectra of 3-aminobenzotrifluoride (3ABTF) were recorded in the liquid 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 6-31G(d,p) and 6-311G(d,p) basis sets. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-31G(d,p)/6-311G(d,p) and B3LYP/6-31G(d,p)/6-311G(d,p) levels of theory. A detailed interpretations of the infrared and Raman spectra of 3ABTF 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 67, Issue 1, May 2007, Pages 214-224
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 67, Issue 1, May 2007, Pages 214-224
نویسندگان
N. Sundaraganesan, S. Illakiamani, C. Meganathan, B. Dominic Joshua,