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Experimental and DFT studies on the vibrational and electronic spectra of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone
- Source :
-
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy . Mar2013, Vol. 105, p352-358. 7p. - Publication Year :
- 2013
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Abstract
- Abstract: 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. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 13861425
- Volume :
- 105
- Database :
- Academic Search Index
- Journal :
- Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 85617091
- Full Text :
- https://doi.org/10.1016/j.saa.2012.11.063