环氧丁二酸的结构和性质的理论研究  

Theoretical Study on Structure and Properties of trans-Epoxysuccinic Acid

作　　者：于冰冰 徐敬尧[1] 张超[1] Yu Bingbing;Xu Jingyao;Zhangchao(Anhui University Of Science ＆ Technolog,Material Science and Engineering institute,HuaiNan 23200,Chin)

机构地区：[1]安徽理工大学,安徽淮南232001

出　　处：《云南化工》2018年第4期91-94,共4页Yunnan Chemical Technology

摘　　要：采用Materials Studio中的Dmol3程序对环氧丁二酸的结构和相关性质(键角键长、Mulliken电荷、振动强度、热力学性质、分子得失电子能力和稳定性)进行了理论性研究。通过Dmol3中的geometry optimization计算出各原子的电荷、振动频率等性质。计算结果明环氧丁二酸分子容易得到电子,并且环氧基上氧原子是与其它物质亲电反应的作点。The structure and properties（bond length and bond angle,charges,oscillation intensity,thermodynamic properties,molecule activity and stability）of trans-Epoxysuccinic Acid have been studied by Dmol3,which can obtained parameters of the geometry,atomic net charges and frequence. The calculated results show that trans-Epoxysuccinic Acid is active to get electr-on,and oxygen atom in the epoxygroup is the electrophilic reaction site with other materials

关 键 词：环氧丁二酸 分子特性 Dmol3程序 量化计算 

分 类 号：TB383.2[一般工业技术—材料科学与工程]