کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235542 | 968849 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-amino-o-cresol
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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 5-amino-o-cresol Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-amino-o-cresol](/preview/png/1235542.png)
چکیده انگلیسی
The Fourier transform Raman and Fourier transform infrared spectra of 5-amino-o-cresol (5AOC) were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF and density functional B3LYP method with the 6-311G(d,p) 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(d,p) and B3LYP/6-311G(d,p) levels of theory. A detailed interpretation of the infrared and Raman spectra of 5-amino-o-cresol 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 68, Issue 3, November 2007, Pages 619–625
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 3, November 2007, Pages 619–625
نویسندگان
N. Sundaraganesan, C. Meganathan, H. Saleem, B. Dominic Joshua,