Molecules 2014, 19(4), 5313-5324; doi:10.3390/molecules19045313
Article

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

1,* email, 2email, 1email and 1email
Received: 24 March 2014; in revised form: 14 April 2014 / Accepted: 17 April 2014 / Published: 23 April 2014
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: 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.
Keywords: synthesis; crystal structure; spectra; DFT; second order optical nonlinearity
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MDPI and ACS Style

Guo, H.-M.; Zhao, P.-S.; Wu, Q.; Li, Y.-F. Synthesis, Crystal Structure, Spectra and Quantum Chemical Study on 1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline. Molecules 2014, 19, 5313-5324.

AMA Style

Guo H-M, Zhao P-S, Wu Q, Li Y-F. Synthesis, Crystal Structure, Spectra and Quantum Chemical Study on 1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline. Molecules. 2014; 19(4):5313-5324.

Chicago/Turabian Style

Guo, Huan-Mei; Zhao, Pu-Su; Wu, Qian; Li, Yu-Feng. 2014. "Synthesis, Crystal Structure, Spectra and Quantum Chemical Study on 1-Phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline." Molecules 19, no. 4: 5313-5324.


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