F. Hu
2013
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Journal
Journal of Yanan University
Abstract
One new organic compound 4,4'-oxybis(benzoic acid)(C28H20O10) has been obtain with the hydrothermal synthesis method and characterized by X-ray diffraction study,elemental analysis.The single crystal X-ray diffraction study shows that the title compound crystallizes in orthorhombic system,space group Pbca.Crystal data of the compound:a=14.8468(17) nm,b=5.7249(7) nm,c=27.481(3)nm,α=90°,β=90°,γ=90°;Z=4;V=2335.8(5) nm3,Dc=1.402 mg·m-3,μ=0.097 mm-1,F(000)=1072.The final R1 and wR2 are 0.0681 and 0.0993.The theoretical investigation of the title compound as a structure unit was carried out by B3LYP/6-31G(d) and HF/6-31G(d) methods,and the natural bond orbital were analyzed and atomic charges were also discussed.