Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 74, Issue 1, Pages 87-93Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2009.05.027
Keywords
Crystal structure; DFT calculation; Atomic charge distribution; Electronic spectra; Fluorescence spectra
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Funding
- Huaian Science & Technology Bureau, Jiangsu Province, PR China [HAG07025]
- Fund of Huanyin Teachers College [07HSBS004, 08HSJSK003]
- Fund of Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials [JSKC08047]
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Two 2-pyrazoline derivatives of 1 -phenyl-3-(4-methylphenyl)-5-phenyl-2-pyrazoline (1) and 1-phenyl-3-(4-methylphenyl)-5-(2,4-dichlorophenyl)-2-pyrazoline (2) have been synthesized and characterized by elemental analysis, IR, UV-vis and fluorescence spectroscopy. The crystal structure of 2 has been determined by X-ray single crystal diffraction. For the two compounds, density functional theory (DFT) calculations of the structures and natural population atomic charge analysis have been performed at B3LYP/6-311G** level of theory. By using TD-DFT method, electron spectra of I and 2 have been predicted, which suggests the B3LYP/6-311G** method can approximately simulate the electron spectra for the system presented here. Comparative studies on 1 and 2 indicate that the change of substituent in 5-phenyl ring of pyrazoline ring influences the peak location and intensity in electronic and fluorescence spectra. (C) 2009 Elsevier B.V. All rights reserved.
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