N-(4-环氧丙基醚苯基)二缩水甘油胺的研究  

Theoretical Study on N-(4-epoxy Propyl Ether Phenyl) Diglycine

作　　者：杨帆[1,2] 王洁雪[1,2] 陶果[1,2] 陈自然[3] YANG Fan WANG Jie-xue TAO Guo CHEN Zi-ran(College of Chemistry and Life Science, Sichuan Chengdu 611130 Chengdu Normal University, Institute of Functional Molecules of Chengdu Normal University, Sichuan Chengdu 611130 Sichuan Vocational and Technical College, Sichuan Suining 629000, China)

机构地区：[1]成都师范学院化学与生命科学学院,四川成都611130 [2]成都师范学院功能分子研究所,四川成都611130 [3]四川职业技术学院,四川遂宁629000

出　　处：《广州化工》2017年第15期38-41,共4页GuangZhou Chemical Industry

基　　金：四川省教育厅自然科学基金项目(17ZB0074)

摘　　要：N-(4-环氧丙基醚苯基)二缩水甘油胺是一种新合成的缩水甘油胺类化合物,在(M062X/6-311++G(d,p))水平对N-(4-环氧丙基醚苯基)二缩水甘油胺分子进行几何结构优化并计算其频率和热力学性质,获得其红外光谱,热容、熵、焓等热力学性质与温度之间的函数关系式。结果显示:该分子不共面;目标分子在气相中的最低能量吸收波长位于278 nm,且溶剂极性对最低能量吸收峰无影响;在温度298.15 K、标准大气压条件下,APMDGA分子的燃烧反应是熵增加的自发反应,且燃烧时释放大量热,其稳定单质生成目标化合物的反应也属于放热反应,且反应自发进行。N-（4-epoxy propyl ether phenyl） diglycine is a new synthesis of glycidyl amine compound. Geometry optimization and frequency, thermodynamic properties of N- （4-epoxy propyl ether phenyl ） diglycine on the level of M062X/6-311 ＋＋G（ d, p） were calculated, producing the result about infrared spectrum and functional relations between thermodynamic properties and temperature, such as heat capacity, entropy and enthalpy. The results were showed as follows： all molecules were not in the same plane. The minimum energy absorption wavelength of the target molecule in the gas phase was 278 nm, and the solvent polarity had no effect on the minimum energy absorption peak. At 298.15 K, standard atmosphere, the combustion reaction of target molecule was exothermic and entropy increase spontaneous reaction, the target would produce a lot of heat when it burned, the reaction between the stable element and the target compound was exothermic reaction and spontaneous action.

关 键 词：N-(4-环氧丙基醚苯基)二缩水甘油胺 光谱 热力学性质 密度泛函理论 

分 类 号：O642.1[理学—物理化学]