کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1231853 | 1495263 | 2013 | 7 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Experimental and DFT studies on the vibrational and electronic spectra of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone Experimental and DFT studies on the vibrational and electronic spectra of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone](/preview/png/1231853.png)
Vibrational and electronic spectral measurements were made for 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ). Optimized geometrical structure and harmonic vibrational frequencies were computed by DFT(B3LYP, CAMB3LYP, B3P86, M062X, mPW3PBE and PBE1PBE) using 6-311++G(d,p) basis set. Complete assignments of the observed spectra were proposed. The absorption spectra of the compound were computed both in gas-phase and in CH2Cl2 solution using TDCAMB3LYP/6-311++G(d,p) and PCM-TDCAMB3LYP/6-311++G(d,p) approaches, respectively, the calculated results provide a good description of positions of the bands maxima in the observed electronic spectrum.
DFT study of the structural and spectroscopic properties of DDQ has been reported.Figure optionsDownload as PowerPoint slideHighlights
► The FT-IR, FT-Raman spectra and UV–vis of the title compound have been recorded experimentally.
► Optimized geometry, vibrational frequencies, IR and Raman intensities are obtained with six DFT methods.
► The complete assignments of the experimental spectra are performed on the basis of the potential energy distribution (PED).
► The HOMO and LUMO energies have been calculated.
► The absorption spectra of the compound were computed both in gas-phase and in CH2Cl2 solution.
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 105, 15 March 2013, Pages 352–358