Synthesis, crystal structure, spectra and quantum chemical study on 1-phenyl-3-(4-nitrophenyl)-5-(2-thienyl)-2-pyrazoline.
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.
Microscale Science Institute, Weifang College, Weifang 261061, China. huanmeiguo@163.com.
Huan-Mei
HM
Guo
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Normal University, Huaian 223300, China. zhaopusu@hytc.edu.cn.
Pu-Su
PS
Zhao
Microscale Science Institute, Weifang College, Weifang 261061, China. wuqianwq2006@163.com.
Qian
Q
Wu
Microscale Science Institute, Weifang College, Weifang 261061, China. liyufeng8111@163.com.
Yu-Feng
YF
Li
D018360:Crystallography, X-Ray; D004583:Electrons; D005453:Fluorescence; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D011720:Pyrazoles