کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1230331 1495238 2014 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate
چکیده انگلیسی


• The FT-IR and Laser-Raman spectra of the title compound were recorded in solid phase.
• The optimized geometry and vibrational frequencies were calculated for the first time.
• The HOMO–LUMO energies and related molecular properties were evaluated.

The experimental FT-IR (4000–400 cm−1) and Laser-Raman spectra (4000–100 cm−1) of ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate in solid phase have been recorded. Its theoretical vibrational frequencies, IR intensities, Raman activities and optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee–Yang–Parr and DFT/M06-2X: the highly parameterized empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA4 software. The optimized geometric parameters and vibrational frequencies have been seen to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 130, 15 September 2014, Pages 96–104
نویسندگان
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