کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10558205 | 968970 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline
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: FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline FTIR and FT-Raman spectra, vibrational assignments and density functional theory calculations of 2,6-dibromo-4-nitroaniline and 2-(methylthio)aniline](/preview/png/10558205.png)
چکیده انگلیسی
The FTIR and FT-Raman spectra of 2,6-dibromo-4-nitroaniline (2,6-DB4NA) in solid phase and 2-(methylthio)aniline (2-MTA) in liquid phase were measured. The geometry and normal vibrations have been obtained from the density functional theory (DFT) with the B3LYP method employing the 6-31G* basis set. Scale factors, which bring computational frequencies in closer agreement with the experimental data, have been calculated for predominant vibrational motions of the normal modes. The effects of the amino, bromine, nitro, thio and methyl substituents on vibrational frequencies have been investigated. The infrared and Raman spectra were also predicted from the calculated intensities. The observed and the calculated spectra were found to be in good agreement.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 8, June 2005, Pages 1811-1819
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 8, June 2005, Pages 1811-1819
نویسندگان
V. Krishnakumar, V. Balachandran,