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

被引：0
|
作者：
Zhang Cheng-Gang [1 ]
Li Quan [1 ]
Wang Bi-Qin [1 ]
Zhao Ke-Qing [1 ]
机构：
[1] Sichuan Normal Univ, Coll Chem & Mat Sci, Key Lab Adv Funct Mat, Chengdu 610066, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2010年 / 29卷 / 07期
基金：
中国国家自然科学基金;
关键词：
phenyl acetanilide; crystal structure; spectra; thermodynamic properties; CATALYZED COUPLING REACTIONS; ARYL HALIDES; AMINO-ACID; IODIDES; AMIDES; TEMPERATURE; BROMIDES; PHENOLS; MILD;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
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.
引用
收藏
页码：1077 / 1083
页数：7
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