Synthesis, Crystal Structure, Spectra and Quantum Chemical Study on 1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline

Molecules

Huan-Mei Guo²  Pu-Su Zhao¹  Qian Wu² 

[1] Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Normal University, Huaian 223300, China; E-Mail:;Microscale Science Institute, Weifang College, Weifang 261061, China; E-Mails:

关键词: synthesis;    crystal structure;    spectra;    DFT;    second order optical nonlinearity;   

DOI  :  10.3390/molecules19045313

来源: mdpi

【 摘 要 】

1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. UV-Vis spectra and fluorescence spectra were measured. Density functional theory calculations on the structure of the title compound were performed at the B3LYP/6-311G** level of theory. NPA atomic charge distributions indicate that, although the S atom in the thienyl ring loses coordination capacity, the title compound still may be used as a potential multi-dentate ligand to coordinate with metallic ions. The calculation of the second order optical nonlinearity was carried out. Natural bond orbital analyses indicate that the electronic absorption bands are mainly derived from the contribution of n → π* and π → π* transitions. Fluorescence spectra determination shows that the title compound is a potential orange-light emitting material.

【 授权许可】

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© 2014 by the authors; licensee MDPI, Basel, Switzerland.