| Crystal Structure and Theoretical Calculation of N- [4-（2-Methoxyphenoxy）]phenyl Acetanilide |
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| 作者姓名： | ZHANG Cheng-Gang LI Quan WANG Bi-Qin ZHAO Ke-Qing |
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| 作者单位： | Key Laboratory of Advanced Functional Materials,Sichuan Higher Education System,Chengdu 610066,China |
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| 基金项目： | Supported by the National Natural Science Foundation of China （No. 20872104）, Scientific Research of Sichuan Province and Scientific Research and Innovation Team Fund of S ichuan Normal University （No. 025156） |
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| 摘 要： | <正>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)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.
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| 关 键 词： | 晶体结构 乙酰苯胺 苯氧基 甲氧基 苯基 X射线衍射分析 计算 电子吸收光谱 |
Crystal Structure and Theoretical Calculation of N-[4-(2-Methoxyphenoxy)] phenyl Acetanilide |
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| ZHANG,Cheng-Gang LI,Quan WANG,Bi-Qin ZHAO,Ke-Qing.Crystal Structure and Theoretical Calculation of N-[4-(2-Methoxyphenoxy)] phenyl Acetanilide[J].Chinese Journal of Structural Chemistry,2010,29(7):1077-1083. |
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| Authors: | ZHANG Cheng-Gang LI Quan WANG Bi-Qin ZHAO Ke-Qing |
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| Abstract: | 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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| Keywords: | phenyl acetanilide crystal structure spectra thermodynamic properties |
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