کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234026 | 968821 | 2010 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
FTIR, FT-Raman, ab initio and density functional studies on 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The Fourier transform infrared (FTIR) and FT-Raman spectra of 4-methyl-1,3-dioxolan-2-one and 4,5-dichloro-1,3-dioxolan-2-one have been recorded in the range 3700-400 and 3700-100Â cmâ1, respectively. The complete vibrational assignment and analysis of the fundamental modes of the compounds were carried out using the observed FTIR and FT-Raman data. The vibrational frequencies determined experimentally were compared with those obtained theoretically from ab initio HF and DFT-B3LYP gradient calculations employing 6-311++G** and cc-pVTZ basis sets for the optimised geometries of the compounds. The geometries and normal modes of vibration obtained from the HF and DFT methods are in good agreement with the experimental data. The normal coordinate analysis was also carried out with ab initio force fields utilising Wilson's FG matrix method. The interactions of the skeletal vibrational modes were investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 77, Issue 1, 15 September 2010, Pages 28-35
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 77, Issue 1, 15 September 2010, Pages 28-35
نویسندگان
V. Arjunan, I. Saravanan, P. Ravindran, S. Mohan,