کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9756935 | 1495289 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide
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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: Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide](/preview/png/9756935.png)
چکیده انگلیسی
Fourier transform infrared (FT-IR) spectra of phthalimide and N-bromophthalimide have been recorded in the range of 4000-400Â cmâ1. With the hope of providing more and effective information on the fundamental vibrations, a normal coordinate analysis has been performed on phthalimide and N-bromophthalimide, by assuming C2v symmetry. Density functional theory (DFT)-Beck3-Lee-Yang-Parr (B3LYP) levels with 6-31G* and 6-311+G** basis sets have been employed in quantum chemical analysis. The computational frequencies are in good agreement with the observed results. The theoretical spectra obtained along with intensity data agree well with the observed spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 62, Issues 4â5, December 2005, Pages 918-925
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 62, Issues 4â5, December 2005, Pages 918-925
نویسندگان
V. Krishnakumar, V. Balachandran, T. Chithambarathanu,