title: Experimental and DFT studies on the vibrational and electronic spectra of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone.
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 CH(2)Cl(2) 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.
authors: Huaian Key Laboratory for Photoelectric Conversion and Energy Storage Materials, PR China. yuzhang@hytc.edu.cn
authors: Yu
authors: Y
authors: Zhang
authors: Fang
authors: F
authors: Zhang
authors: Kuirong
authors: K
authors: Ma
authors: Guodong
authors: G
authors: Tang
mesh_terms: D016227:Benzoquinones / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D016227:Benzoquinones; C000928:dichlorodicyanobenzoquinone