کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1235551 | 968849 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
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 3,4-dimethylbenzaldehyde Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde](/preview/png/1235551.png)
چکیده انگلیسی
The FT-IR and FT-Raman spectra of 3,4-dimethylbenzaldehyde (3,4-DMB) has been recorded in the region 4000-400 and 3500-100Â cmâ1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3,4-DMB were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-311G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 3, November 2007, Pages 680-687
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 68, Issue 3, November 2007, Pages 680-687
نویسندگان
N. Sundaraganesan, S. Ilakiamani, B. Dominic Joshua,