(4-羟基-2-甲基苯基)(2-羟基苯基)甲酮的合成、晶体结构与紫外吸收

摘要

用水杨酸和间甲酚为原料,在三氯氧磷和氯化锌的作用下合成了(4-羟基-2-甲基苯基)(2-羟基苯基)甲酮(C14H12O3),通过IR、NMR、元素分析、X射线单晶衍射等手段对化合物进行了结构表征.该晶体属于单斜晶系,空间群为P2(1),晶胞参数为:a=1.095 34(10), b=0.846 16(6), c=1.304 58(19) nm, α=γ=90°, β=109.584(2)°, V=1.139 2(2) nm3, Z=4, Mr=228.24, Dc=1.331 g/cm3 , μ=0.093 mm-1, F(000)=480, 羟基和羰基中的氧原子所形成的分子间氢键把分子连接成一维链.该化合物在240～360 nm之间有强烈的紫外吸收.%(4-Hydroxy-2-methylphenyl)(2-hydroxyphenyl)methanone, C14H12O3, was synthesized and characterized by IR, NMR, elmental analysis and single crystal X-ray diffraction method. The crystal belongs to monoclinic system, space group P2(1) with a=1.095 34(10), b=0.846 16(6), c=1.304 58(19) nm, α=γ=90°, β=109.584 (2)°, V=1.139 2(2) nm3, Z=4, Mr=228.24, Dc=1.331 g/cm3, μ=0.093 mm-1, F (000)=480, the final R1=0.037 7 and wR2=0.091 7 for 5 552 observed reflections with I > 2σ(I), Rint=0.023 0 for 2 009 unique reflection. The O-H and carbonyl oxygen atom are involved in intermolecular hydrogen bonds which link the molecules into a one-dimensional chain. Its UV spectrum shows the title compound has strong ultraviolet absorption between 240～360 nm.