作者：CHEN; Cheng-Yun; SUN; Wei-Ming; WENG; ...aromaticcarboxylictriazolequantumchemistryfluorescenceactivity
摘要：A novel complex {[Eu(H5TIA)(C2O4)0.5(H2O)3]·H2O}n of Eu(Ⅲ)with aromatic carboxylic triazole (H7TIA =5-(4H-1,2,4-triazo1-4-y1)isophthalic acid,H2C2O4=oxalic acid)was hydrothermally synthesized and characterized by IR,UV-Vis,emission spectra and optical activity, and its crystal structure was determined.It crystallizes in triclinic system,space group P1^- with a= 7.4452(13),b =10.776(2),c =11.286(2)A,α =110.546(3)°,β =106.604(3)°,γ=99.031(3)°,V= 778.4(2)A3,Z =2,C11H13EuN3O10,Mr=499.20,Dc =2.130g·cm^-3,μ =4.090mm^-1,F(000)= 486.0,GOOF =1.096,the final R=0.0196 and wR =0.0527 for 3081 observed reflections with I ≥2σ(I),R =0.0209 and wR =0.0535 for all data with (△/σ)max =0.001,(△ρ)max =0.48and (△ρ)mi, =-0.46e·A-3.The natural bond orbital (NBO)charges,electrostatic potential (ESP)and frontier orbital of this complex were also analyzed.The results of anti-bacterial activity against Gram positive (S.aureus)and Gram negative (E.coli)bacteria reveal that the studied complex possesses a moderate inhibiting effect,and the inhibition effect on E.coli is better.
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