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
作者
于冰冰
徐敬尧
张超
Yu Bingbing;Xu Jingyao;Zhangchao(Anhui University Of Science ＆ Technolog,Material Science and Engineering institute,HuaiNan 23200,Chin)
出处
《云南化工》
CAS
2018年第4期91-94,共4页
Yunnan Chemical Technology
关键词
环氧丁二酸
分子特性
Dmol3程序
量化计算
trans-Epoxysuccinic acid
molecular structure
property
DMol3 process
quantμm chemical calculation
