title: Experimental and DFT studies on the vibrational and electronic spectra of 1,5-dimethyl-2-phenyl-4-[(pyridin-4-ylmethylene)-amino]-1,2-dihydro-pyrazol-3-one.
abstract: Vibrational spectral measurements were made for 1,5-dimethyl-2-phenyl-4-[(pyridin-4-ylmethylene)-amino]-1,2-dihydro-pyrazol-3-one (DPPDP). Optimized geometrical structure and harmonic vibrational frequencies were computed by ab initio RHF and DFT (B-based BP86, BLYP, BPW91, B3-based B3P86, B3LYP, B3PW91 and O3-based O3LYP) methods using 6-311++G(d,p) basis set. Complete assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods, were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in CH(3)CN solution using TD-B3LYP/6-311++G(d,p) and PCM-B3LYP/6-311++G(d,p) approaches and the calculated results provide a good description of positions of the two band maxima in the observed electronic spectrum.
authors: Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huai'an 223300, Jiangsu, PR China. yuzhang@hytc.edu.cn
authors: Yu
authors: Y
authors: Zhang
authors: Jianying
authors: J
authors: Zhao
authors: Rongqing
authors: R
authors: Li
authors: Zhengjing
authors: Z
authors: Jiang
authors: Guodong
authors: G
authors: Tang
mesh_terms: D004583:Electrons; D005740:Gases; D008958:Models, Molecular; D015394:Molecular Structure; D011720:Pyrazoles / Q000737:chemistry*; D012996:Solutions; D013057:Spectrum Analysis; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D005740:Gases; D011720:Pyrazoles; D012996:Solutions