Crystal Structure and Theoretical Calculation of N-[4-(2-Methoxyphenoxy)] phenyl Acetanilide

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N-[4-(2-Methoxyphenoxy)]phenyl acetanilide has been synthesized and its structure was determined by X-ray diffraction analysis with a = 0.6152(4),b = 1.1728(4),c = 1.2367(4) nm,α= 91.34(3),β = 93.22(4),γ = 102.61(3)°,V= 0.8688(7) nm3 and Dc = 1.274 Mg/m3.Theoretical investigations on the title compound were carried out by full optimization on its structural unit at the B3LYP/6-31G** level.And ultimately,the infrared,Raman spectra,electronic absorption spectra,and the relationships between temperature and thermodynamic functions (Hm,Sm,Cpm) were obtained.
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