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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 by Yu Zhang; Jianying Zhao; Rongqing Li; Zhengjing Jiang; Guodong Tang is a Chemistry article available to read on EtoBox.

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-amino]-1,2-dihydro-pyrazol-3-one a b s t r a c t 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.

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Author

Yu Zhang; Jianying Zhao; Rongqing Li; Zhengjing Jiang; Guodong Tang

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Pergamon Press Ltd.; Elsevier BV (ISSN 1386-1425)

Published

2010

Language

EN

Field

Chemistry (Physical Sciences)