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Citation: DU Wei, ZHU Ying-Zhong, WANG Hui, ZHAO Xue-Song, WU Jie-Ying, TIAN Yu-Peng. Synthesis, Crystal Structure, Theoretical Studies and Sensitive Response toward Fe³⁺ of a Novel Tripyrazole Derivative Ligand[J]. Chinese Journal of Structural Chemistry, ;2014, 33(11): 1573-1579. doi: 10.14102/j.cnki.0254-5861.2011-0331 shu

Synthesis, Crystal Structure, Theoretical Studies and Sensitive Response toward Fe³⁺ of a Novel Tripyrazole Derivative Ligand

a.
a. Department of Chemistry, Key Laboratory of Functional Inorganic Material Chemistry of Anhui Province, Anhui University, Hefei 230039, China;
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b. State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, China

Corresponding author: TIAN Yu-Peng,
Received Date: 9 April 2014
Available Online: 29 August 2014
Fund Project: This work was supported by the National Natural Science Foundation of China (21271004, 51372003, 21271003, 21275006) (21271004, 51372003, 21271003, 21275006) the Natural Science Foundation of Anhui Province (1208085MB22, 1308085MB24) (1208085MB22, 1308085MB24) Ministry of Education Funded Projects Focus on returned overseas scholar, Department of Education of Anhui Province (KJ2012A025) (KJ2012A025) Program for New Century Excellent Talents in University (China) (China)

A novel pyrazole derivative ligand, BTA (BTA=bis-(4-ethoxy-phenyl)-[4-(tripyrazol-1-yl-methyl)-phenyl]-amine), was synthesized and fully characterized by ¹H-NMR, MALDI-TOF-MS spectra and single-crystal X-ray diffraction analysis. It crystallizes in triclinic, space group P1, with a=11.827(1), b=16.000(2), c=16.527(2)Å, α=108.510(1), β=91.116(5), γ=101.734(1)°, V=2894.5(6)Å³, Z=1, D_c=1.262 g/m³, F(000)=1162, M_r=545.63, μ=0.083 mm^-1 , the final R=0.0728 and wR=0.2213 for 7541 observed reflections with I>2σ(I). The structural analysis revealed that three pyrazole units are attached to the same carbon atom connected with bis-(4-ethoxy-phenyl)-phenyl-amine group. UV-vis spectral features of the ligand in various solutions were explained by time dependent density functional theory (TD-DFT). It was also found that the ligand (BTA) exhibits an exclusively selective and sensitive response toward Fe³⁺ using UV-vis spectroscopic method.
- crystal structure,
- pyrazole,
- cation sensor,
- TD-DFT,
- Fe³⁺
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