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

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, alpha = 91.34(3), beta = 93.22(4), gamma = 102.61(3)degrees, V = 0.8688(7) nm(3) and D-c = 1.274 Mg/m(3). 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 (H-m, S-m, C-pm) were obtained.