کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1234045 | 968821 | 2010 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of α-chlorotoluene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The FT-IR and FT-Raman vibrational spectra of α-chlorotoluene have been recorded using Perkin-Elmer 180 spectrometer in the range 3600-10 cmâ1 in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state were calculated using ab initio Hartree-Fock (HF) and Density Functional B3LYP methods (DFT) with 6-311G(d) and 6-311++G(d) basis sets. With the help of specific scaling procedures, the observed vibrational wavenumbers in FT-IR and FT-Raman spectra were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range. The results of the calculations were applied to simulated infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 77, Issue 1, 15 September 2010, Pages 150-159
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 77, Issue 1, 15 September 2010, Pages 150-159
نویسندگان
P.B. Nagabalasubramanian, S. Periandy, S. Mohan,